QUANTUM-CHEMICAL STUDY OF QUASI-ONE-DIMENSIONAL VANADIUM AND NIOBIUM SULFIDES WITH PEIERLS DISTORTION
M. N. Kozlova1, A. N. Enyashin2, V. E. Fedorov1,3
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia
3Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: сульфид ванадия, сульфид ниобия, хлорид ниобия, электронная структура, метод функционала электронной плотности, vanadium sulfide, niobium sulfide, niobium chloride, electronic structure, density functional method
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.
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