Density functional theory study of the clusters: TixNy

Abstract

The cluster TixNy (x <= 3, y <= 2) has been calculated by density functional theory (B3LYP) with effective core potential basis set. The results show that the spin multiplicity of the system was determined by Ti atoms of Ti2N. The negative charge of N was increased with its number of coordinate in Ti3N, and every Ti atom afforded about 0.3 charge to the N atom. From the analysis of Ti2N2, the more the bonds are formed, the more stable the system is. The bond of N-N was weakened with increase of the number of the bonds of Ti-N.