Nitrogen vacancy and chemical bonding in substoichiometric vanadium nitride
- 22 October 1990
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 2 (42) , 8293-8301
- https://doi.org/10.1088/0953-8984/2/42/007
Abstract
The effect of the nitrogen vacancy on the bonding in the VNx crystal is investigated by means of the CNDO/2 cluster calculations. It is shown that the existence of the N vacancy leads to local lattice relaxation and rearrangement of the interatomic bonds in its neighbourhood. One of the most interesting results is the appearance of strong V-V bonds through the vacancy site. The presence of the vacancy leads to the lowering of the total energy of the cluster and stabilization of the defect phase.Keywords
This publication has 24 references indexed in Scilit:
- Vacancy induced changes in the electronic structure of titanium nitrideJournal of Solid State Chemistry, 1987
- Band structure and chemical bonding in transition metal carbides and nitridesCritical Reviews in Solid State and Materials Sciences, 1987
- Electronic structure of the carbon vacancy in NbCPhysical Review B, 1986
- Vacancy induced changes in the electronic structure of titanium carbide—II. Electron densities and chemical bondingJournal of Physics and Chemistry of Solids, 1986
- Linear-combination-of-atomic-orbitals-coherent-potential-approximation studies of carbon vacancies in the substoichiometric refractory monocarbides , , andPhysical Review B, 1980
- Density of states of substoichiometric TiN1−xCzechoslovak Journal of Physics, 1980
- Mechanisms for energetic-vacancy stabilization: TiO and TiCPhysical Review B, 1980
- Density of states of substoichiometric TiC1-xJournal of Physics C: Solid State Physics, 1979
- Berechnung der Bandstrukturen nichtstöchiometrischer Vanadiumcarbide VCx / Band Structure Calculations on Nonstoichiometric Vanadium Carbides VCxZeitschrift für Naturforschung A, 1974
- Electronic Structure of Vanadium CarbidePhysical Review B, 1973