Nitrogen vacancy and chemical bonding in substoichiometric vanadium nitride

L Skala, P Capkova
1990 Journal of Physics: Condensed Matter  
The effect of the nitrogen vacancy on the bonding in the VN, 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.
doi:10.1088/0953-8984/2/42/007 fatcat:7w7jjc763jfi7nbvyiq5aul72i