Ga_2As团簇结构及其电光特性的研究  

Research on Structure and Electric-Optic Characters of Ga2As Clusters

作　　者：马德明[1] 施卫[1] 李恩玲[1] 

机构地区：[1]西安理工大学理学院,陕西西安710054

出　　处：《西安理工大学学报》2009年第3期275-278,共4页Journal of Xi'an University of Technology

基　　金：国家重点基础研究发展计划资助项目(2007CB310406);国家自然科学基金资助项目(50837005;10876026;10876025);西安理工大学创新基金资助项目(108-210705)

摘　　要：利用密度泛函理论(DFT)B3LYP泛函方法,在6-31G*水平上计算研究了Ga2As,Ga2As-和Ga2As+团簇的几何结构和电光特性,得到各团簇的基态和亚稳态结构,计算的团簇振动频率与实验结果吻合较好。分析结果表明,带电原子间的静电库仑作用变化使得离子团簇的基态结构发生畸变,进而影响了团簇的电光特性。Geometric structures stability and electric-optic characters of Ga2As,Ga2As^-and Ga2As^＋ clusters are studied by the density functional theory（DFT） and on the basis of the B3LYP/6-31G^＊ level,so as to obtain the ground state and sub-state structures of each cluster.The calculated vibrating frequencies of clusters are found to be in good coincidence with the experimental results.The analytical results show that static coulomb function between electrification atoms has induced an aberrance of ion clusters groundstate geometric structures and affected electric-optic characters of the clusters.

关 键 词：Ga2As团簇 密度泛函理论(DFT) 几何结构 电光特性 

分 类 号：O561[理学—原子与分子物理]