基于Calypso方法分析(GaSb)_n(n=3-6)团簇的电子结构和性质

Electronic Structure and Properties of(GaSb)n(n= 3-6) Clusters Predicted by CALYPSO Method

本论文采用CALYPSO方法,基于全局搜索方法,结合密度泛函理论对(GaSb)n(n=3-6)团簇的结构进行预测和分析。我们对团簇的几何结构特征及键长变化等进行分析,并结合电子结构特征和电荷布居的分析,发现随着团簇的增加,Ga-Sb平均键长逐渐变短,也说明了随着原子数增加,原子之间的作用更强,团簇更稳定。该研究有助于增强人们对GaSb团簇性质的理解和应用。

This work adopts the method of CALYPSO which is based on the global search method and combined with density functional theory to forecast and analysis on the structure of （GaSb） n （n= 3-6） clusters. We analyze the geometric structure characteristics of clusters and the charge distribution. We found that with the increase of clusters, Ga-Sb average bond lengths are shorter. It also shows that with increasing number of atom, the interaction between the atoms become stronger and the clusters expected to be more stable. The study is helpful to strengthen understanding of nature of GaSb clusters and application.