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