密度泛函理论研究(CdTe)_n (n=2～8)团簇的基态结构与电子性质

Density Functional Theory Study of the Structure and Electronic Properties of (CdTe)_n (n=2～8) Clusters

采用密度泛函理论中的广义梯度近似对(CdTe)n(n=2～8)团簇的几何结构进行优化,并对结合能、最高占据轨道和最低未占据轨道的能隙、垂直亲和势和二阶能量差分进行了计算.结果表明,(CdTe)3和(CdTe)6是稳定的团簇,即n=3和6是团簇的幻数.

By using the density functional theory within generalized gradient approximation （GGA）,the struc-trues of the ground states, binding energy and the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps and the second-order difference of （CdTe）.clusters have been calculated. The results indicate that （CdTe） 3 and （CdTe）6 are more stable than neighboring ones, that is to say n = 3 and 6 are the magic value of （CdTe） n clusters.