镓原子集团结构的第一性原理分子动力学研究

AB-IN1T1O MOLECULAR DYNAMICS STUDIES ON GALLIUM CLUSTERS

用第一性原理分子动力学方法和模拟退火技术研究了镓原子集团(n≤8)的平衡结构,并与可得到的实验数据进行了比较。随着原子数的增加,发现在n=5时结构发生了从二维到三维的变化。所有集团可看作为由镓分子和原子链两种结构单元所构成,这两种结构单元分别出现在固相α-Ga和亚稳相β-Ga中。

The ab-initio molecular dynamics method and simulated annealing technique have been used to study the structural properties of small gallium clusters. We have found a transition from planar to nonplanar structure at n = 5. Ga2 molecule and zig-zag chain are building blocks of gallium clusters.