Email this article Quantum-chemical study of quasi-one-dimensional vanadium and niobium sulfides with Peierls distortion
- Authors: Kozlova M.N.1, Enyashin A.N.2, Fedorov V.E.1,3
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Affiliations:
- Nikolaev Institute of Inorganic Chemistry, Siberian Branch
- Institute of Solid State Chemistry, Ural Branch
- Novosibirsk National Research State University
- Issue: Vol 57, No 8 (2016)
- Pages: 1505-1512
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/160349
- DOI: https://doi.org/10.1134/S0022476616080035
- ID: 160349
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Abstract
The electronic structure and lattice parameters of several quasi-one-dimensional compounds–known VS4, NbCl4, and NbS3 and hypothetical NbS4 and VS3–are obtained using density functional theory. Comparative analysis of chemical bonding and charge distribution in all these compounds reveals the possible origin of the structural instability of NbS4 and VS3.
About the authors
M. N. Kozlova
Nikolaev Institute of Inorganic Chemistry, Siberian Branch
Email: fed@niic.nsc.ru
Russian Federation, Novosibirsk
A. N. Enyashin
Institute of Solid State Chemistry, Ural Branch
Email: fed@niic.nsc.ru
Russian Federation, Ekaterinburg
V. E. Fedorov
Nikolaev Institute of Inorganic Chemistry, Siberian Branch; Novosibirsk National Research State University
Author for correspondence.
Email: fed@niic.nsc.ru
Russian Federation, Novosibirsk; Novosibirsk
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