TY  - JOUR
AU  - Ribić, Vesna
AU  - Recnik, Aleksander
AU  - Komelj, Matej
AU  - Kokalj, Anton
AU  - Branković, Zorica
AU  - Zlatović, Mario
AU  - Branković, Goran
PY  - 2020
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1376
AB  - Today, ab-initio calculations are becoming a powerful tool to perform virtual experiments that have the capacity to predict and to reproduce experimentally observed non-periodic features, such as interfaces, that are responsible for quantum properties of materials. In our paper we investigate 2D quantum-well structures, known as inversion boundaries OM. Combining atomistic modeling, DFT calculations and HRTEM analysis we provide a new fundamental insight into the structure and stability of Sb-rich basal-plane IBs in ZnO. DFT screening for potential IB model was based on the known stacking deviations in originating wurtzite structure. The results show that the model with A beta-B alpha-A beta C-gamma B-beta C sequence (IB3) is the most stable translation for Sb-doping, as opposed to previously accepted A beta-B alpha-A beta C-gamma A-alpha C (IB2) model. The key to the stability of IB structures has been found to lie in their cationic stacking. We show that the energies of constituting stacking segments can be used to predict the stability of new IB structures without the need of further ab-initio calculations. DFT optimized models of IBs accurately predict the experimentally observed IB structures with lateral relaxations down to a precision of similar to 1 pm. The newly determined cation sublattice expansions for experimentally confirmed IB2 and IB3 models, Delta(IB(zn-zn)) are +81 pm and +77 pm, whereas the corresponding O-sublattice contractions Delta(IB(0-0)) are -53 pm and -57 pm, respectively. The refined structures will help to solve open questions related to their role in electron transport, phonon scattering, p-type conductivity, affinity of dopants to generate IBs and the underlying formation mechanisms, whereas the excellent match between the calculations and experiment demonstrated in our study opens new perspectives for prediction of such properties from first principles.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Acta Materialia
T1  - New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM
EP  - 648
SP  - 633
VL  - 199
DO  - 10.1016/j.actamat.2020.08.035
ER  - 

@article{
author = "Ribić, Vesna and Recnik, Aleksander and Komelj, Matej and Kokalj, Anton and Branković, Zorica and Zlatović, Mario and Branković, Goran",
year = "2020",
abstract = "Today, ab-initio calculations are becoming a powerful tool to perform virtual experiments that have the capacity to predict and to reproduce experimentally observed non-periodic features, such as interfaces, that are responsible for quantum properties of materials. In our paper we investigate 2D quantum-well structures, known as inversion boundaries OM. Combining atomistic modeling, DFT calculations and HRTEM analysis we provide a new fundamental insight into the structure and stability of Sb-rich basal-plane IBs in ZnO. DFT screening for potential IB model was based on the known stacking deviations in originating wurtzite structure. The results show that the model with A beta-B alpha-A beta C-gamma B-beta C sequence (IB3) is the most stable translation for Sb-doping, as opposed to previously accepted A beta-B alpha-A beta C-gamma A-alpha C (IB2) model. The key to the stability of IB structures has been found to lie in their cationic stacking. We show that the energies of constituting stacking segments can be used to predict the stability of new IB structures without the need of further ab-initio calculations. DFT optimized models of IBs accurately predict the experimentally observed IB structures with lateral relaxations down to a precision of similar to 1 pm. The newly determined cation sublattice expansions for experimentally confirmed IB2 and IB3 models, Delta(IB(zn-zn)) are +81 pm and +77 pm, whereas the corresponding O-sublattice contractions Delta(IB(0-0)) are -53 pm and -57 pm, respectively. The refined structures will help to solve open questions related to their role in electron transport, phonon scattering, p-type conductivity, affinity of dopants to generate IBs and the underlying formation mechanisms, whereas the excellent match between the calculations and experiment demonstrated in our study opens new perspectives for prediction of such properties from first principles.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Acta Materialia",
title = "New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM",
pages = "648-633",
volume = "199",
doi = "10.1016/j.actamat.2020.08.035"
}

Ribić, V., Recnik, A., Komelj, M., Kokalj, A., Branković, Z., Zlatović, M.,& Branković, G.. (2020). New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM. in Acta Materialia
Pergamon-Elsevier Science Ltd, Oxford., 199, 633-648.
https://doi.org/10.1016/j.actamat.2020.08.035

Ribić V, Recnik A, Komelj M, Kokalj A, Branković Z, Zlatović M, Branković G. New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM. in Acta Materialia. 2020;199:633-648.
doi:10.1016/j.actamat.2020.08.035 .

Ribić, Vesna, Recnik, Aleksander, Komelj, Matej, Kokalj, Anton, Branković, Zorica, Zlatović, Mario, Branković, Goran, "New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM" in Acta Materialia, 199 (2020):633-648,
https://doi.org/10.1016/j.actamat.2020.08.035 . .

TY  - JOUR
AU  - Đorđević, Ivana S.
AU  - Mitrović, Jelena
AU  - Todorović, Tamara R.
AU  - Filipović, Nenad R.
AU  - Rodic, Marko
AU  - Lolic, Aleksandar
AU  - Portalone, Gustavo
AU  - Zlatović, Mario
AU  - Grubisic, Sonja
PY  - 2017
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1032
AB  - Cobalt(III) complexes derived from thio-and selenosemicarbazone ligands have been studied to elucidate the nature and consequences of S to Se substitution on their possible biological activity. Solid state structures of cobalt(III) complexes with bis-tridentate coordinated 2-quinolinecarboxaldehyde thio-and selenosemicarbazone were determined by single crystal X-ray diffraction analysis. The complexes were also characterized by spectroscopic methods and cyclic voltammetry. Electronic properties of the complexes were studied using DFT and TD-DFT methods. Finally, evident in vitro antioxidant activity of the complexes was demonstrated.
PB  - Srpsko hemijsko društvo, Beograd
T2  - Journal of the Serbian Chemical Society
T1  - Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study
EP  - 839
IS  - 7-8
SP  - 825
VL  - 82
DO  - 10.2298/JSC170412062D
ER  - 

@article{
author = "Đorđević, Ivana S. and Mitrović, Jelena and Todorović, Tamara R. and Filipović, Nenad R. and Rodic, Marko and Lolic, Aleksandar and Portalone, Gustavo and Zlatović, Mario and Grubisic, Sonja",
year = "2017",
abstract = "Cobalt(III) complexes derived from thio-and selenosemicarbazone ligands have been studied to elucidate the nature and consequences of S to Se substitution on their possible biological activity. Solid state structures of cobalt(III) complexes with bis-tridentate coordinated 2-quinolinecarboxaldehyde thio-and selenosemicarbazone were determined by single crystal X-ray diffraction analysis. The complexes were also characterized by spectroscopic methods and cyclic voltammetry. Electronic properties of the complexes were studied using DFT and TD-DFT methods. Finally, evident in vitro antioxidant activity of the complexes was demonstrated.",
publisher = "Srpsko hemijsko društvo, Beograd",
journal = "Journal of the Serbian Chemical Society",
title = "Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study",
pages = "839-825",
number = "7-8",
volume = "82",
doi = "10.2298/JSC170412062D"
}

Đorđević, I. S., Mitrović, J., Todorović, T. R., Filipović, N. R., Rodic, M., Lolic, A., Portalone, G., Zlatović, M.,& Grubisic, S.. (2017). Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study. in Journal of the Serbian Chemical Society
Srpsko hemijsko društvo, Beograd., 82(7-8), 825-839.
https://doi.org/10.2298/JSC170412062D

Đorđević IS, Mitrović J, Todorović TR, Filipović NR, Rodic M, Lolic A, Portalone G, Zlatović M, Grubisic S. Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study. in Journal of the Serbian Chemical Society. 2017;82(7-8):825-839.
doi:10.2298/JSC170412062D .

Đorđević, Ivana S., Mitrović, Jelena, Todorović, Tamara R., Filipović, Nenad R., Rodic, Marko, Lolic, Aleksandar, Portalone, Gustavo, Zlatović, Mario, Grubisic, Sonja, "Synthesis, structures and electronic properties of Co(III) complexes with 2-quinolinecarboxaldehyde thio- and selenosemicarbazone: A combined experimental and theoretical study" in Journal of the Serbian Chemical Society, 82, no. 7-8 (2017):825-839,
https://doi.org/10.2298/JSC170412062D . .