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

Mikhail Vladimirovich Ryzhkov 1
Mikhail Vladimirovich Ryzhkov
, 
Alexander Leonidovich Ivanovskii 1
Alexander Leonidovich Ivanovskii
10.1070/MC2001v011n05ABEH001488
Published 2001-10-23
Communication , Volume 11, Issue 5, 184-186
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Ryzhkov M. V., Ivanovskii A. L. Quantum-chemical simulation of the electronic structure and chemical bonding in the new ‘superstoichiometric’ titanium carbonitride Ti2CN4 // Mendeleev Communications. 2001. Vol. 11. No. 5. pp. 184-186.
GOST all authors (up to 50) Copy
Ryzhkov M. V., Ivanovskii A. L. Quantum-chemical simulation of the electronic structure and chemical bonding in the new ‘superstoichiometric’ titanium carbonitride Ti2CN4 // Mendeleev Communications. 2001. Vol. 11. No. 5. pp. 184-186.
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TY - JOUR
DO - 10.1070/MC2001v011n05ABEH001488
UR - https://mendcomm.colab.ws/publications/10.1070/MC2001v011n05ABEH001488
TI - Quantum-chemical simulation of the electronic structure and chemical bonding in the new ‘superstoichiometric’ titanium carbonitride Ti2CN4
T2 - Mendeleev Communications
AU - Ryzhkov, Mikhail Vladimirovich
AU - Ivanovskii, Alexander Leonidovich
PY - 2001
DA - 2001/10/23
PB - Mendeleev Communications
SP - 184-186
IS - 5
VL - 11
ER -
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@article{2001_Ryzhkov,
author = {Mikhail Vladimirovich Ryzhkov and Alexander Leonidovich Ivanovskii},
title = {Quantum-chemical simulation of the electronic structure and chemical bonding in the new ‘superstoichiometric’ titanium carbonitride Ti2CN4},
journal = {Mendeleev Communications},
year = {2001},
volume = {11},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1070/MC2001v011n05ABEH001488},
number = {5},
pages = {184--186},
doi = {10.1070/MC2001v011n05ABEH001488}
}
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Ryzhkov, Mikhail Vladimirovich, and Alexander Leonidovich Ivanovskii. “Quantum-chemical simulation of the electronic structure and chemical bonding in the new ‘superstoichiometric’ titanium carbonitride Ti2CN4.” Mendeleev Communications, vol. 11, no. 5, Oct. 2001, pp. 184-186. https://mendcomm.colab.ws/publications/10.1070/MC2001v011n05ABEH001488.

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.

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