Ti_xN_y团簇结构的密度泛函研究

Density Functional Theory Study of The Clusters: Ti_xN_y

采用杂化密度泛函方法(B3LYP)和有效核势基组预测了Ti_xN_y(x≤3,y≤2)团簇的结构及稳定性,并分析了可能存在构型的电子结构.结果表明Ti_2N中体系的自旋多重度由Ti原子决定.Ti_3N中随着N的配位数增加,N的负电荷增加,平均每个Ti向N提供约0.3个电子.从Ti_2N_2可能稳定构型分析,成键数目越多,能量上越有利,且Ti—N键的数目的增加,将削弱N—N间的成键.

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.