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Electronic Structure of CO2 and CS2 Crystals

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Abstract

Density functional theory methods are used to study diamond-like crystals CO2 and CS2 with defect chalcopyrite structure (β-SiO2). Equilibrium crystal lattice parameters are determined, energy band spectra are calculated for these crystals and for their cation (C) and anion (O, S) sublattices. The formation of chemical bonding in the crystals is studied by analysing total and partial densities of states and distribution maps of differential and deformation charge densities of valence electrons.

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Authors and Affiliations

  1. Kemerovo State University, Kemerovo, Russia

    Yu. M. Basalaev

  2. Kemerovo State Agricultural Institute, Kemerovo, Russia

    Yu. M. Basalaev & S. A. Marinova

Authors
  1. Yu. M. Basalaev
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  2. S. A. Marinova
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Corresponding author

Correspondence to S. A. Marinova.

Additional information

Russian Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 7, pp. 1067-1074.

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Basalaev, Y.M., Marinova, S.A. Electronic Structure of CO2 and CS2 Crystals. J Struct Chem 60, 1019–1026 (2019). https://doi.org/10.1134/S0022476619070011

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