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.
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 . .
