TY  - JOUR
AU  - Erdogan, E.
AU  - Popov, Igor
AU  - Enyashin, Andrey N.
AU  - Seifert, Gotthard
PY  - 2012
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/519
AB  - We report about results from density functional based calculations on structural, electronic and transport properties of one-dimensional MoS2 nanoribbons with different widths and passivation of their edges. The edge passivation influences the electronic and transport properties of the nanoribbons. This holds especially for nanoribbons with zigzag edges. Nearly independent from the passivation the armchair MoS2 nanoribbons are semiconductors and their band gaps exhibit an almost constant value of 0.42 eV. Our results illustrate clearly the edge priority on the electronic properties of MoS2 nanoribbons and indicate problems for doping of MoS2 nanoribbons.
PB  - Springer, New York
T2  - European Physical Journal B
T1  - Transport properties of MoS2 nanoribbons: edge priority
IS  - 1
VL  - 85
DO  - 10.1140/epjb/e2011-20456-7
ER  - 

@article{
author = "Erdogan, E. and Popov, Igor and Enyashin, Andrey N. and Seifert, Gotthard",
year = "2012",
abstract = "We report about results from density functional based calculations on structural, electronic and transport properties of one-dimensional MoS2 nanoribbons with different widths and passivation of their edges. The edge passivation influences the electronic and transport properties of the nanoribbons. This holds especially for nanoribbons with zigzag edges. Nearly independent from the passivation the armchair MoS2 nanoribbons are semiconductors and their band gaps exhibit an almost constant value of 0.42 eV. Our results illustrate clearly the edge priority on the electronic properties of MoS2 nanoribbons and indicate problems for doping of MoS2 nanoribbons.",
publisher = "Springer, New York",
journal = "European Physical Journal B",
title = "Transport properties of MoS2 nanoribbons: edge priority",
number = "1",
volume = "85",
doi = "10.1140/epjb/e2011-20456-7"
}

Erdogan, E., Popov, I., Enyashin, A. N.,& Seifert, G.. (2012). Transport properties of MoS2 nanoribbons: edge priority. in European Physical Journal B
Springer, New York., 85(1).
https://doi.org/10.1140/epjb/e2011-20456-7

Erdogan E, Popov I, Enyashin AN, Seifert G. Transport properties of MoS2 nanoribbons: edge priority. in European Physical Journal B. 2012;85(1).
doi:10.1140/epjb/e2011-20456-7 .

Erdogan, E., Popov, Igor, Enyashin, Andrey N., Seifert, Gotthard, "Transport properties of MoS2 nanoribbons: edge priority" in European Physical Journal B, 85, no. 1 (2012),
https://doi.org/10.1140/epjb/e2011-20456-7 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Seifert, Gotthard
AU  - Tomanek, David
PY  - 2012
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/516
AB  - Studying the reason why single-layer molybdenum disulfide (MoS2) appears to fall short of its promising potential in flexible nanoelectronics, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS2/metal contacts, we perform ab initio density functional theory calculations for the geometry, bonding, and electronic structure of the contact region. We find that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS2 and propose Ti as a representative example of suitable alternative electrode materials.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review Letters
T1  - Designing Electrical Contacts to MoS2 Monolayers: A Computational Study
IS  - 15
VL  - 108
DO  - 10.1103/PhysRevLett.108.156802
ER  - 

@article{
author = "Popov, Igor and Seifert, Gotthard and Tomanek, David",
year = "2012",
abstract = "Studying the reason why single-layer molybdenum disulfide (MoS2) appears to fall short of its promising potential in flexible nanoelectronics, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS2/metal contacts, we perform ab initio density functional theory calculations for the geometry, bonding, and electronic structure of the contact region. We find that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS2 and propose Ti as a representative example of suitable alternative electrode materials.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review Letters",
title = "Designing Electrical Contacts to MoS2 Monolayers: A Computational Study",
number = "15",
volume = "108",
doi = "10.1103/PhysRevLett.108.156802"
}

Popov, I., Seifert, G.,& Tomanek, D.. (2012). Designing Electrical Contacts to MoS2 Monolayers: A Computational Study. in Physical Review Letters
Amer Physical Soc, College Pk., 108(15).
https://doi.org/10.1103/PhysRevLett.108.156802

Popov I, Seifert G, Tomanek D. Designing Electrical Contacts to MoS2 Monolayers: A Computational Study. in Physical Review Letters. 2012;108(15).
doi:10.1103/PhysRevLett.108.156802 .

Popov, Igor, Seifert, Gotthard, Tomanek, David, "Designing Electrical Contacts to MoS2 Monolayers: A Computational Study" in Physical Review Letters, 108, no. 15 (2012),
https://doi.org/10.1103/PhysRevLett.108.156802 . .

TY  - JOUR
AU  - Erdogan, E.
AU  - Popov, Igor
AU  - Seifert, Gotthard
PY  - 2011
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/498
AB  - We report a systematic research on structural, electronic, and transport properties of a variety of graphene nanoribbon (GNR) break junctions, with different widths and edge chiralities. Our extensive molecular dynamics simulations provide insight into a variety of possible geometries of the break junctions that are obtained by stretching of the graphene ribbons beyond their breaking points. One or more carbon chains can emerge as structural bridges in the junctions. All investigated ruptured systems obey conduction gaps even when their geometries significantly differ by the number of the bridging chains and the variety of their contacts with GNR electrodes.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review B
T1  - Robust electronic and transport properties of graphene break nanojunctions
IS  - 24
VL  - 83
DO  - 10.1103/PhysRevB.83.245417
ER  - 

@article{
author = "Erdogan, E. and Popov, Igor and Seifert, Gotthard",
year = "2011",
abstract = "We report a systematic research on structural, electronic, and transport properties of a variety of graphene nanoribbon (GNR) break junctions, with different widths and edge chiralities. Our extensive molecular dynamics simulations provide insight into a variety of possible geometries of the break junctions that are obtained by stretching of the graphene ribbons beyond their breaking points. One or more carbon chains can emerge as structural bridges in the junctions. All investigated ruptured systems obey conduction gaps even when their geometries significantly differ by the number of the bridging chains and the variety of their contacts with GNR electrodes.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review B",
title = "Robust electronic and transport properties of graphene break nanojunctions",
number = "24",
volume = "83",
doi = "10.1103/PhysRevB.83.245417"
}

Erdogan, E., Popov, I.,& Seifert, G.. (2011). Robust electronic and transport properties of graphene break nanojunctions. in Physical Review B
Amer Physical Soc, College Pk., 83(24).
https://doi.org/10.1103/PhysRevB.83.245417

Erdogan E, Popov I, Seifert G. Robust electronic and transport properties of graphene break nanojunctions. in Physical Review B. 2011;83(24).
doi:10.1103/PhysRevB.83.245417 .

Erdogan, E., Popov, Igor, Seifert, Gotthard, "Robust electronic and transport properties of graphene break nanojunctions" in Physical Review B, 83, no. 24 (2011),
https://doi.org/10.1103/PhysRevB.83.245417 . .

TY  - JOUR
AU  - Erdogan, E.
AU  - Popov, Igor
AU  - Rocha, C. G.
AU  - Cuniberti, G.
AU  - Roche, S.
AU  - Seifert, Gotthard
PY  - 2011
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/492
AB  - The electrical response of graphene-based materials can be tailored under mechanical stress. We report different switching behaviors that take place in mechanically deformed graphene nanoribbons prior to the breakage of the junction. By performing tight-binding molecular dynamics, the study of structural changes of graphene nanoribbons with different widths is achieved, revealing that carbon chains are the ultimate bridges before the junction breaks. The electronic and transport calculations show that binary ON/OFF states can be switched prior to and during breakage depending on the atomic details of the nanoribbon. This work supports the interpretation of recent experiments on nonvolatile memory element engineering based on graphene break junctions.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review B
T1  - Engineering carbon chains from mechanically stretched graphene-based materials
IS  - 4
VL  - 83
DO  - 10.1103/PhysRevB.83.041401
ER  - 

@article{
author = "Erdogan, E. and Popov, Igor and Rocha, C. G. and Cuniberti, G. and Roche, S. and Seifert, Gotthard",
year = "2011",
abstract = "The electrical response of graphene-based materials can be tailored under mechanical stress. We report different switching behaviors that take place in mechanically deformed graphene nanoribbons prior to the breakage of the junction. By performing tight-binding molecular dynamics, the study of structural changes of graphene nanoribbons with different widths is achieved, revealing that carbon chains are the ultimate bridges before the junction breaks. The electronic and transport calculations show that binary ON/OFF states can be switched prior to and during breakage depending on the atomic details of the nanoribbon. This work supports the interpretation of recent experiments on nonvolatile memory element engineering based on graphene break junctions.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review B",
title = "Engineering carbon chains from mechanically stretched graphene-based materials",
number = "4",
volume = "83",
doi = "10.1103/PhysRevB.83.041401"
}

Erdogan, E., Popov, I., Rocha, C. G., Cuniberti, G., Roche, S.,& Seifert, G.. (2011). Engineering carbon chains from mechanically stretched graphene-based materials. in Physical Review B
Amer Physical Soc, College Pk., 83(4).
https://doi.org/10.1103/PhysRevB.83.041401

Erdogan E, Popov I, Rocha CG, Cuniberti G, Roche S, Seifert G. Engineering carbon chains from mechanically stretched graphene-based materials. in Physical Review B. 2011;83(4).
doi:10.1103/PhysRevB.83.041401 .

Erdogan, E., Popov, Igor, Rocha, C. G., Cuniberti, G., Roche, S., Seifert, Gotthard, "Engineering carbon chains from mechanically stretched graphene-based materials" in Physical Review B, 83, no. 4 (2011),
https://doi.org/10.1103/PhysRevB.83.041401 . .

TY  - JOUR
AU  - Enyashin, Andrey N.
AU  - Yadgarov, Lena
AU  - Houben, Lothar
AU  - Popov, Igor
AU  - Weidenbach, Marc
AU  - Tenne, Reshef
AU  - Bar-Sadan, Maya
AU  - Seifert, Gotthard
PY  - 2011
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/441
AB  - The phenomenon of a partial 2H -> 1T phase transition within multiwalled WS2 nanotubes under substitutional rhenium doping is discovered by means of high-resolution transmission electron microscopy. Using density-functional tight-binding calculations for the related MoS2 compound, we consider a possible origin of this phase transition, which was known formerly only for WS2 and MoS2 intercalated by alkali metals. An interplay between the stability of layered or nanotubular forms of 2H and IT allotropes is found to be intimately related with their electronic structures and electro-donating ability of an impurity.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry C
T1  - New Route for Stabilization of 1T-WS2 and MoS2 Phases
EP  - 24591
IS  - 50
SP  - 24586
VL  - 115
DO  - 10.1021/jp2076325
ER  - 

@article{
author = "Enyashin, Andrey N. and Yadgarov, Lena and Houben, Lothar and Popov, Igor and Weidenbach, Marc and Tenne, Reshef and Bar-Sadan, Maya and Seifert, Gotthard",
year = "2011",
abstract = "The phenomenon of a partial 2H -> 1T phase transition within multiwalled WS2 nanotubes under substitutional rhenium doping is discovered by means of high-resolution transmission electron microscopy. Using density-functional tight-binding calculations for the related MoS2 compound, we consider a possible origin of this phase transition, which was known formerly only for WS2 and MoS2 intercalated by alkali metals. An interplay between the stability of layered or nanotubular forms of 2H and IT allotropes is found to be intimately related with their electronic structures and electro-donating ability of an impurity.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry C",
title = "New Route for Stabilization of 1T-WS2 and MoS2 Phases",
pages = "24591-24586",
number = "50",
volume = "115",
doi = "10.1021/jp2076325"
}

Enyashin, A. N., Yadgarov, L., Houben, L., Popov, I., Weidenbach, M., Tenne, R., Bar-Sadan, M.,& Seifert, G.. (2011). New Route for Stabilization of 1T-WS2 and MoS2 Phases. in Journal of Physical Chemistry C
Amer Chemical Soc, Washington., 115(50), 24586-24591.
https://doi.org/10.1021/jp2076325

Enyashin AN, Yadgarov L, Houben L, Popov I, Weidenbach M, Tenne R, Bar-Sadan M, Seifert G. New Route for Stabilization of 1T-WS2 and MoS2 Phases. in Journal of Physical Chemistry C. 2011;115(50):24586-24591.
doi:10.1021/jp2076325 .

Enyashin, Andrey N., Yadgarov, Lena, Houben, Lothar, Popov, Igor, Weidenbach, Marc, Tenne, Reshef, Bar-Sadan, Maya, Seifert, Gotthard, "New Route for Stabilization of 1T-WS2 and MoS2 Phases" in Journal of Physical Chemistry C, 115, no. 50 (2011):24586-24591,
https://doi.org/10.1021/jp2076325 . .

TY  - JOUR
AU  - Enyashin, Andrey N.
AU  - Popov, Igor
AU  - Seifert, Gotthard
PY  - 2009
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/351
AB  - The structural properties, the stability and the electronic properties of single-walled ReS2 nanotubes are studied for-the first time using the density-functional tight-binding method (DFTB). It is found, that the properties of these nanotubes are determined essentially by the electronic structure causing unique character of intralayer metal-metal bonding within their walls, which evokes their semiconducting character and the highest stiffness after carbon and BN nanotubes.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Physica Status Solidi B-Basic Solid State Physics
T1  - Stability and electronic properties of rhenium sulfide nanotubes
EP  - 118
IS  - 1
SP  - 114
VL  - 246
DO  - 10.1002/pssb.200844254
ER  - 

@article{
author = "Enyashin, Andrey N. and Popov, Igor and Seifert, Gotthard",
year = "2009",
abstract = "The structural properties, the stability and the electronic properties of single-walled ReS2 nanotubes are studied for-the first time using the density-functional tight-binding method (DFTB). It is found, that the properties of these nanotubes are determined essentially by the electronic structure causing unique character of intralayer metal-metal bonding within their walls, which evokes their semiconducting character and the highest stiffness after carbon and BN nanotubes.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Physica Status Solidi B-Basic Solid State Physics",
title = "Stability and electronic properties of rhenium sulfide nanotubes",
pages = "118-114",
number = "1",
volume = "246",
doi = "10.1002/pssb.200844254"
}

Enyashin, A. N., Popov, I.,& Seifert, G.. (2009). Stability and electronic properties of rhenium sulfide nanotubes. in Physica Status Solidi B-Basic Solid State Physics
Wiley-V C H Verlag Gmbh, Weinheim., 246(1), 114-118.
https://doi.org/10.1002/pssb.200844254

Enyashin AN, Popov I, Seifert G. Stability and electronic properties of rhenium sulfide nanotubes. in Physica Status Solidi B-Basic Solid State Physics. 2009;246(1):114-118.
doi:10.1002/pssb.200844254 .

Enyashin, Andrey N., Popov, Igor, Seifert, Gotthard, "Stability and electronic properties of rhenium sulfide nanotubes" in Physica Status Solidi B-Basic Solid State Physics, 246, no. 1 (2009):114-118,
https://doi.org/10.1002/pssb.200844254 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Pecchia, Alessandro
AU  - Okano, Shinya
AU  - Ranjan, Nitesh
AU  - Di, Carlo, Aldo
AU  - Seifert, Gotthard
PY  - 2008
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/297
AB  - We report unique electronic and transport properties of contacts between a molybdenum sulfide nanowire and a gold electrode. The pointlike contacts exhibit a remarkable transparency for the charge carrier injection, which is the consequence of the "task division" between sulfur and molybdenum atoms at the interface with the gold electrode, where sulfur binds the nanowire to the electrode, and the current flows unperturbed through the direct Au - Mo channels. The unique properties of the analyzed contacts solve some major drawbacks in the molecular electronics devices, such as the difficulties for the current injection from the electrodes into conjugated carbon-based molecules.
PB  - Amer Inst Physics, Melville
T2  - Applied Physics Letters
T1  - Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes
IS  - 8
VL  - 93
DO  - 10.1063/1.2976680
ER  - 

@article{
author = "Popov, Igor and Pecchia, Alessandro and Okano, Shinya and Ranjan, Nitesh and Di, Carlo, Aldo and Seifert, Gotthard",
year = "2008",
abstract = "We report unique electronic and transport properties of contacts between a molybdenum sulfide nanowire and a gold electrode. The pointlike contacts exhibit a remarkable transparency for the charge carrier injection, which is the consequence of the "task division" between sulfur and molybdenum atoms at the interface with the gold electrode, where sulfur binds the nanowire to the electrode, and the current flows unperturbed through the direct Au - Mo channels. The unique properties of the analyzed contacts solve some major drawbacks in the molecular electronics devices, such as the difficulties for the current injection from the electrodes into conjugated carbon-based molecules.",
publisher = "Amer Inst Physics, Melville",
journal = "Applied Physics Letters",
title = "Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes",
number = "8",
volume = "93",
doi = "10.1063/1.2976680"
}

Popov, I., Pecchia, A., Okano, S., Ranjan, N., Di, C. A.,& Seifert, G.. (2008). Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes. in Applied Physics Letters
Amer Inst Physics, Melville., 93(8).
https://doi.org/10.1063/1.2976680

Popov I, Pecchia A, Okano S, Ranjan N, Di CA, Seifert G. Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes. in Applied Physics Letters. 2008;93(8).
doi:10.1063/1.2976680 .

Popov, Igor, Pecchia, Alessandro, Okano, Shinya, Ranjan, Nitesh, Di, Carlo, Aldo, Seifert, Gotthard, "Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes" in Applied Physics Letters, 93, no. 8 (2008),
https://doi.org/10.1063/1.2976680 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Gemming, Sibylle
AU  - Okano, Shinya
AU  - Ranjan, Nitesh
AU  - Seifert, Gotthard
PY  - 2008
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/272
AB  - We investigate the structural, electronic, and transport properties of mechanically deformed Mo6S6 nanowires using a density-functional based tight binding method extended with a Green's functions formalism. We present two interesting results: first, the properties of the wire are not affected by bending, and second, a metal-insulator transition occurs when the wire is twisted. This indicates that molybdenum sulfide nanowires can be used as a nanocable to flexibly transfer information between electromechanical switches, which can be also constructed from the same wires. Hence, our results suggest the Mo6S6 nanowires as unique building blocks for future nanodevices.
PB  - Amer Chemical Soc, Washington
T2  - Nano Letters
T1  - Electromechanical Switch Based on Mo6S6 Nanowires
EP  - 4097
IS  - 12
SP  - 4093
VL  - 8
DO  - 10.1021/nl801456f
ER  - 

@article{
author = "Popov, Igor and Gemming, Sibylle and Okano, Shinya and Ranjan, Nitesh and Seifert, Gotthard",
year = "2008",
abstract = "We investigate the structural, electronic, and transport properties of mechanically deformed Mo6S6 nanowires using a density-functional based tight binding method extended with a Green's functions formalism. We present two interesting results: first, the properties of the wire are not affected by bending, and second, a metal-insulator transition occurs when the wire is twisted. This indicates that molybdenum sulfide nanowires can be used as a nanocable to flexibly transfer information between electromechanical switches, which can be also constructed from the same wires. Hence, our results suggest the Mo6S6 nanowires as unique building blocks for future nanodevices.",
publisher = "Amer Chemical Soc, Washington",
journal = "Nano Letters",
title = "Electromechanical Switch Based on Mo6S6 Nanowires",
pages = "4097-4093",
number = "12",
volume = "8",
doi = "10.1021/nl801456f"
}

Popov, I., Gemming, S., Okano, S., Ranjan, N.,& Seifert, G.. (2008). Electromechanical Switch Based on Mo6S6 Nanowires. in Nano Letters
Amer Chemical Soc, Washington., 8(12), 4093-4097.
https://doi.org/10.1021/nl801456f

Popov I, Gemming S, Okano S, Ranjan N, Seifert G. Electromechanical Switch Based on Mo6S6 Nanowires. in Nano Letters. 2008;8(12):4093-4097.
doi:10.1021/nl801456f .

Popov, Igor, Gemming, Sibylle, Okano, Shinya, Ranjan, Nitesh, Seifert, Gotthard, "Electromechanical Switch Based on Mo6S6 Nanowires" in Nano Letters, 8, no. 12 (2008):4093-4097,
https://doi.org/10.1021/nl801456f . .

TY  - JOUR
AU  - Popov, Igor
AU  - Yang, Teng
AU  - Berber, Savas
AU  - Seifert, Gotthard
AU  - Tomanek, David
PY  - 2007
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/231
AB  - We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green's function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contacts to Au leads through thio groups.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review Letters
T1  - Unique structural and transport properties of molybdenum chalcohalide nanowires
IS  - 8
VL  - 99
DO  - 10.1103/PhysRevLett.99.085503
ER  - 

@article{
author = "Popov, Igor and Yang, Teng and Berber, Savas and Seifert, Gotthard and Tomanek, David",
year = "2007",
abstract = "We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green's function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contacts to Au leads through thio groups.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review Letters",
title = "Unique structural and transport properties of molybdenum chalcohalide nanowires",
number = "8",
volume = "99",
doi = "10.1103/PhysRevLett.99.085503"
}

Popov, I., Yang, T., Berber, S., Seifert, G.,& Tomanek, D.. (2007). Unique structural and transport properties of molybdenum chalcohalide nanowires. in Physical Review Letters
Amer Physical Soc, College Pk., 99(8).
https://doi.org/10.1103/PhysRevLett.99.085503

Popov I, Yang T, Berber S, Seifert G, Tomanek D. Unique structural and transport properties of molybdenum chalcohalide nanowires. in Physical Review Letters. 2007;99(8).
doi:10.1103/PhysRevLett.99.085503 .

Popov, Igor, Yang, Teng, Berber, Savas, Seifert, Gotthard, Tomanek, David, "Unique structural and transport properties of molybdenum chalcohalide nanowires" in Physical Review Letters, 99, no. 8 (2007),
https://doi.org/10.1103/PhysRevLett.99.085503 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Kunze, T.
AU  - Gemming, Sibylle
AU  - Seifert, Gotthard
PY  - 2007
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/227
AB  - The preferred adsorption sites and the propensity for a self-organised growth of the molybdenum sulfide cluster Mo6S8 on the Au(111) surface are investigated by density-functional band-structure calculations with pseudopotentials and a plane wave basis set. The quasi-cubic cluster preferentially adsorbs via a face and remains structurally intact. It experiences a strong, mostly non-ionic attraction to the surface at several quasi-isoenergetic adsorption positions. A scan of the potential energy surface exhibits only small barriers between adjacent strong adsorption sites. Hence, the cluster may move in a potential well with degenerate local energy minima at room temperature. The analysis of the electronic structure reveals a negligible electron transfer and S-Au hybridised states, which indicate that the cluster-surface interaction is dominated by S-Au bonds, with minor contributions from the Mo atom in the surface vicinity. All results indicate that Mo6S8 clusters on the Au(111) surface can undergo a template-mediated self-assembly to an ordered inorganic monolayer, which is still redox active and may be employed as surface-active agent in the integration of noble metal and ionic or biological components within nano-devices. Therefore, a classical potential model was developed on the basis of the DFT data, which allows to study larger cluster assemblies on the Au(111).
PB  - Springer, New York
T2  - European Physical Journal D
T1  - Self-assembly of Mo6S (8) clusters on the Au(111) surface
EP  - 446
IS  - 3
SP  - 439
VL  - 45
DO  - 10.1140/epjd/e2007-00170-1
ER  - 

@article{
author = "Popov, Igor and Kunze, T. and Gemming, Sibylle and Seifert, Gotthard",
year = "2007",
abstract = "The preferred adsorption sites and the propensity for a self-organised growth of the molybdenum sulfide cluster Mo6S8 on the Au(111) surface are investigated by density-functional band-structure calculations with pseudopotentials and a plane wave basis set. The quasi-cubic cluster preferentially adsorbs via a face and remains structurally intact. It experiences a strong, mostly non-ionic attraction to the surface at several quasi-isoenergetic adsorption positions. A scan of the potential energy surface exhibits only small barriers between adjacent strong adsorption sites. Hence, the cluster may move in a potential well with degenerate local energy minima at room temperature. The analysis of the electronic structure reveals a negligible electron transfer and S-Au hybridised states, which indicate that the cluster-surface interaction is dominated by S-Au bonds, with minor contributions from the Mo atom in the surface vicinity. All results indicate that Mo6S8 clusters on the Au(111) surface can undergo a template-mediated self-assembly to an ordered inorganic monolayer, which is still redox active and may be employed as surface-active agent in the integration of noble metal and ionic or biological components within nano-devices. Therefore, a classical potential model was developed on the basis of the DFT data, which allows to study larger cluster assemblies on the Au(111).",
publisher = "Springer, New York",
journal = "European Physical Journal D",
title = "Self-assembly of Mo6S (8) clusters on the Au(111) surface",
pages = "446-439",
number = "3",
volume = "45",
doi = "10.1140/epjd/e2007-00170-1"
}

Popov, I., Kunze, T., Gemming, S.,& Seifert, G.. (2007). Self-assembly of Mo6S (8) clusters on the Au(111) surface. in European Physical Journal D
Springer, New York., 45(3), 439-446.
https://doi.org/10.1140/epjd/e2007-00170-1

Popov I, Kunze T, Gemming S, Seifert G. Self-assembly of Mo6S (8) clusters on the Au(111) surface. in European Physical Journal D. 2007;45(3):439-446.
doi:10.1140/epjd/e2007-00170-1 .

Popov, Igor, Kunze, T., Gemming, Sibylle, Seifert, Gotthard, "Self-assembly of Mo6S (8) clusters on the Au(111) surface" in European Physical Journal D, 45, no. 3 (2007):439-446,
https://doi.org/10.1140/epjd/e2007-00170-1 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Gemming, Sibylle
AU  - Seifert, Gotthard
PY  - 2007
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/201
AB  - The stability and the change of the structural and electronic properties of the molybdenum sulfide cluster Mo6S8 upon adsorption on the Au(111) surface are investigated by density functional band-structure calculations with pseudopotentials and a plane-wave basis set. The nearly cubic cluster preferably adsorbs via a face and maintains its structural integrity. It experiences a strong, mostly nonionic attraction to the surface at several quasi-isoenergetic adsorption positions. The analysis of the electronic structure reveals a negligible electron transfer and S-Au hybridized states, which indicate that the cluster-surface interaction is dominated by S-Au bonds, with minor contributions from the Mo atom in the surface vicinity. All results indicate that Mo6S8 clusters on the Au(111) surface are still redox active and can be employed as surface-active agent in the integration of noble metal and ionic or biological components within nanodevices.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review B
T1  - Structural and electronic properties of Mo6S8 clusters deposited on a Au(111) surface investigated with density functional theory
IS  - 24
VL  - 75
DO  - 10.1103/PhysRevB.75.245436
ER  - 

@article{
author = "Popov, Igor and Gemming, Sibylle and Seifert, Gotthard",
year = "2007",
abstract = "The stability and the change of the structural and electronic properties of the molybdenum sulfide cluster Mo6S8 upon adsorption on the Au(111) surface are investigated by density functional band-structure calculations with pseudopotentials and a plane-wave basis set. The nearly cubic cluster preferably adsorbs via a face and maintains its structural integrity. It experiences a strong, mostly nonionic attraction to the surface at several quasi-isoenergetic adsorption positions. The analysis of the electronic structure reveals a negligible electron transfer and S-Au hybridized states, which indicate that the cluster-surface interaction is dominated by S-Au bonds, with minor contributions from the Mo atom in the surface vicinity. All results indicate that Mo6S8 clusters on the Au(111) surface are still redox active and can be employed as surface-active agent in the integration of noble metal and ionic or biological components within nanodevices.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review B",
title = "Structural and electronic properties of Mo6S8 clusters deposited on a Au(111) surface investigated with density functional theory",
number = "24",
volume = "75",
doi = "10.1103/PhysRevB.75.245436"
}

Popov, I., Gemming, S.,& Seifert, G.. (2007). Structural and electronic properties of Mo6S8 clusters deposited on a Au(111) surface investigated with density functional theory. in Physical Review B
Amer Physical Soc, College Pk., 75(24).
https://doi.org/10.1103/PhysRevB.75.245436

Popov I, Gemming S, Seifert G. Structural and electronic properties of Mo6S8 clusters deposited on a Au(111) surface investigated with density functional theory. in Physical Review B. 2007;75(24).
doi:10.1103/PhysRevB.75.245436 .

Popov, Igor, Gemming, Sibylle, Seifert, Gotthard, "Structural and electronic properties of Mo6S8 clusters deposited on a Au(111) surface investigated with density functional theory" in Physical Review B, 75, no. 24 (2007),
https://doi.org/10.1103/PhysRevB.75.245436 . .

TY  - JOUR
AU  - Milošević, Ivanka
AU  - Nikolic, Božidar
AU  - Dobardzic, Edib
AU  - Damnjanović, Milan
AU  - Popov, Igor
AU  - Seifert, Gotthard
PY  - 2007
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/199
AB  - Symmetry based calculations of the polarized optical absorption in single-wall MoS2 and WS2 nanotubes are presented. Optical conductivity tensor for the individual tubes, using line group symmetry and density-functional tight binding implemented in POLSYM code, is numerically evaluated and its dependence on the diameter and chiral angle of the nanotubes is investigated. This minimal, full symmetry implementing algorithm enabled calculations of the optical response functions very efficiently and addressed the large diameter tubes and highly chiral tubes as well. It is predicted that, due to the symmetry transformation properties of the relevant electronic states, fluorescence is not expected in the metal dichalcogenide tubes. In accordance with the measurements, the calculations show redshift of the absorption peaks as the tube diameter increases. Also, it is found that curvature strain induces strong chiral angle dependence of the absorption spectra.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review B
T1  - Electronic properties and optical spectra of MoS2 and WS2 nanotubes
IS  - 23
VL  - 76
DO  - 10.1103/PhysRevB.76.233414
ER  - 

@article{
author = "Milošević, Ivanka and Nikolic, Božidar and Dobardzic, Edib and Damnjanović, Milan and Popov, Igor and Seifert, Gotthard",
year = "2007",
abstract = "Symmetry based calculations of the polarized optical absorption in single-wall MoS2 and WS2 nanotubes are presented. Optical conductivity tensor for the individual tubes, using line group symmetry and density-functional tight binding implemented in POLSYM code, is numerically evaluated and its dependence on the diameter and chiral angle of the nanotubes is investigated. This minimal, full symmetry implementing algorithm enabled calculations of the optical response functions very efficiently and addressed the large diameter tubes and highly chiral tubes as well. It is predicted that, due to the symmetry transformation properties of the relevant electronic states, fluorescence is not expected in the metal dichalcogenide tubes. In accordance with the measurements, the calculations show redshift of the absorption peaks as the tube diameter increases. Also, it is found that curvature strain induces strong chiral angle dependence of the absorption spectra.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review B",
title = "Electronic properties and optical spectra of MoS2 and WS2 nanotubes",
number = "23",
volume = "76",
doi = "10.1103/PhysRevB.76.233414"
}

Milošević, I., Nikolic, B., Dobardzic, E., Damnjanović, M., Popov, I.,& Seifert, G.. (2007). Electronic properties and optical spectra of MoS2 and WS2 nanotubes. in Physical Review B
Amer Physical Soc, College Pk., 76(23).
https://doi.org/10.1103/PhysRevB.76.233414

Milošević I, Nikolic B, Dobardzic E, Damnjanović M, Popov I, Seifert G. Electronic properties and optical spectra of MoS2 and WS2 nanotubes. in Physical Review B. 2007;76(23).
doi:10.1103/PhysRevB.76.233414 .

Milošević, Ivanka, Nikolic, Božidar, Dobardzic, Edib, Damnjanović, Milan, Popov, Igor, Seifert, Gotthard, "Electronic properties and optical spectra of MoS2 and WS2 nanotubes" in Physical Review B, 76, no. 23 (2007),
https://doi.org/10.1103/PhysRevB.76.233414 . .

TY  - JOUR
AU  - Milošević, I.
AU  - Seifert, Gotthard
AU  - Popov, Igor
AU  - Dobardzic, E.
AU  - Nikolic, B.
AU  - Damnjanović, M.
PY  - 2006
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/153
AB  - Symmetry based calculations of the polarized optical absorption in single-wall MoS2 nanotubes are presented. Optical conductivity tensor for the individual tubes, using line group symmetry implemented POLSym code and DFTB-calculated Slater type orbital functions and Hamiltonian/overlap matrix elements as input data is numerically evaluated. This minimal, full symmetry implementing algorithm enabled calculations of the optical response functions very efficiently and addressing the large diameter tubes and highly chiral tubes (which have huge number of atoms within a unit cell) as well. The absorption spectra dependence on the diameter and chiral angle of the nanotubes is investigated. The results obtained are related to the previously reported measured spectra.
PB  - Spie-Int Soc Optical Engineering, Bellingham
T2  - Nanomodeling Ii
T1  - Optical absorption in molybdenum disulfide nanotubes
VL  - 6328
DO  - 10.1117/12.679845
ER  - 

@article{
author = "Milošević, I. and Seifert, Gotthard and Popov, Igor and Dobardzic, E. and Nikolic, B. and Damnjanović, M.",
year = "2006",
abstract = "Symmetry based calculations of the polarized optical absorption in single-wall MoS2 nanotubes are presented. Optical conductivity tensor for the individual tubes, using line group symmetry implemented POLSym code and DFTB-calculated Slater type orbital functions and Hamiltonian/overlap matrix elements as input data is numerically evaluated. This minimal, full symmetry implementing algorithm enabled calculations of the optical response functions very efficiently and addressing the large diameter tubes and highly chiral tubes (which have huge number of atoms within a unit cell) as well. The absorption spectra dependence on the diameter and chiral angle of the nanotubes is investigated. The results obtained are related to the previously reported measured spectra.",
publisher = "Spie-Int Soc Optical Engineering, Bellingham",
journal = "Nanomodeling Ii",
title = "Optical absorption in molybdenum disulfide nanotubes",
volume = "6328",
doi = "10.1117/12.679845"
}

Milošević, I., Seifert, G., Popov, I., Dobardzic, E., Nikolic, B.,& Damnjanović, M.. (2006). Optical absorption in molybdenum disulfide nanotubes. in Nanomodeling Ii
Spie-Int Soc Optical Engineering, Bellingham., 6328.
https://doi.org/10.1117/12.679845

Milošević I, Seifert G, Popov I, Dobardzic E, Nikolic B, Damnjanović M. Optical absorption in molybdenum disulfide nanotubes. in Nanomodeling Ii. 2006;6328.
doi:10.1117/12.679845 .

Milošević, I., Seifert, Gotthard, Popov, Igor, Dobardzic, E., Nikolic, B., Damnjanović, M., "Optical absorption in molybdenum disulfide nanotubes" in Nanomodeling Ii, 6328 (2006),
https://doi.org/10.1117/12.679845 . .