Quantum-chemical simulation of the electronic structure and chemical bonding in the new ʼsuperstoichiometricʼ titanium carbonitride Ti2CN4
V. Ryzhkov, Mikhail; L. Ivanovskii, Alexander
Журнал:
Mendeleev Communications
Дата:
2001
Аннотация:
The electronic properties and the nature of interatomic interactions in the new ʼsuperstoichiometricʼ metal-like titanium carbonitride Ti2CN4 with the spinel structure have been predicted using the ab initio DFT-DV calculaions of large clusters.
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