Crystalline, Electronic, and Vibrational Structures of Zinc Cyanides


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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.

About the authors

Yu. M. Basalaev

Kemerovo State University

Author for correspondence.
Email: ymbas@mail.ru
Russian Federation, Kemerovo

A. M. Emelyanova

Kemerovo State University

Email: ymbas@mail.ru
Russian Federation, Kemerovo

A. V. Sidorova

Kemerovo State University

Email: ymbas@mail.ru
Russian Federation, Kemerovo

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