Quantum-chemical simulation of the electronic structure and chemical bonding in the new ‘superstoichiometric’ titanium carbonitride Ti₂CN₄

M. V. Ryzhkov, A. L. Ivanovskii

Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation

Abstract: The electronic properties and the nature of interatomic interactions in the new 'superstoichiometric’ metal-like titanium carbonitride Ti₂CN₄ with the spinel structure have been predicted using the ab initio DFT-DV calculaions of large clusters.

Language: English

DOI: 10.1070/MC2001v011n05ABEH001488

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