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Compressibility and Electronic Properties of Metal Cyanides

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Abstract

The compressibility and electronic properties of metal cyanides are studied using the density functional theory with the allowance for the van der Waals dispersion interaction. Gold cyanide is shown to have a low linear compressibility (less 0.1% at a pressure of 1 GPa) and a high linear modulus (~1200 GPa) along the –Au–CN–Au–CN– chains. Silver cyanide demonstrates a negative linear compressibility which correlates to the compressibility of coordination Ag–N bonds. For sodium cyanide, the linear compressibility along covalent C–N bonds is higher than that for gold and silver cyanides, while its anisotropy is lower. Unlike sodium cyanide, the cation–anion bonds of gold and silver cyanides (Au–N, Au–C, and Ag–N, Ag‒C) have a partially covalent nature and the upper valence states mainly correspond to the cation states. The energy gap width of gold cyanide is smaller than those for silver and sodium cyanides. The energy gap widths of gold and silver cyanides substantially decrease as the pressure increases which indicate the possibility of metallization at quite high pressures.

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Authors and Affiliations

  1. Kemerovo State University, 650043, Kemerovo, Russia

    D. V. Korabel’nikov, I. A. Fedorov & Yu. N. Zhuravlev

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  1. D. V. Korabel’nikov
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  2. I. A. Fedorov
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  3. Yu. N. Zhuravlev
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Correspondence to D. V. Korabel’nikov.

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Translated by Yu. Ryzhkov

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Korabel’nikov, D.V., Fedorov, I.A. & Zhuravlev, Y.N. Compressibility and Electronic Properties of Metal Cyanides. Phys. Solid State 63, 1021–1027 (2021). https://doi.org/10.1134/S106378342107012X

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