摘要
采用密度泛函DFT中的B3LYP方法，对AlWn（n=1—9）团簇的几何结构，能级间隙，垂直电离能进行了计算，结果表明：当n≤3时，团簇为平面结构，当n≥4时，团簇出现空间立体结构，并以AlW3为骨架进行增长，其中AlW稳定性最好。
The geometrical structurcs of ground state of AlWn（n = 1 - 9） clusters are optimized by using B3LYP/LANL2DZ method of density functional theory （DFT）. Meanwhile, the HOMO - LUMO gaps and the ionization potentials are calculated and discussed. As a result： n ≤ 3, the clusters have two dimensional planar structures; n ≥ 4, the clusters have three dimensional structures, and it is indicated AlW cluster is more stable than the others.
出处
《大学物理实验》
2007年第4期7-10,共4页
Physical Experiment of College
