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Journal of Structural Chemistry

, Volume 59, Issue 8, pp 1761–1767 | Cite as

Crystalline, Electronic, and Vibrational Structures of Zinc Cyanides

  • Yu. M. BasalaevEmail author
  • A. M. Emelyanova
  • A. V. Sidorova
Article
  • 9 Downloads

Abstract

A model of ZnCN2 crystal with classical chalcopyrite structure is considered within density functional theory. The obtained equilibrium lattice parameters are a = 4.2395 Å and c = 6.5258 Å, the tetragonal compression is γ = 1.539, and the anion displacement is u = 0.346. The electronic structure, optical frequencies, and elastic constants are calculated for the simulated crystal ZnCN2 and for its isostructural analogue Zn(CN2). Some features of the electronic structure, vibrational modes, and chemical bonding are shown to result from the short-range order in the studied cyanides.

Keywords

cyanide ZnCN2 Zn(CN2Zn(CN)2 chalcopyrite chemical bonding 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • Yu. M. Basalaev
    • 1
    Email author
  • A. M. Emelyanova
    • 1
  • A. V. Sidorova
    • 1
  1. 1.Kemerovo State UniversityKemerovoRussia

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