Electronic Structure and Chemical Bonds in Titanium Dicarbide with Disordered C2Dimers


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Abstract

A quantum–chemical zone and cluster approaches were used to model the electronic energy spectrum and to study the chemical bond in a hypothetical phase of titanium dicarbide (TiC2) composed of C2dimers as structural units. The effect of orientational disorder of the C2dimers on the electronic structure and chemical stability of the dicarbide was investigated.

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