Ga_4As_4离子团簇的能量和结构畸变  

The Research on the Energy and Structural Distortion of Ga_4As_4 Cluster Ions

作　　者：杨建宋[1] 

机构地区：[1]杭州师范大学理学院,浙江杭州310036

出　　处：《杭州师范大学学报（自然科学版）》2008年第6期433-440,共8页Journal of Hangzhou Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(10575026)

摘　　要：采用全势能线性糕模轨道分子动力学方法(FP-LMTO-MD),结合中性砷化镓团簇Ga4As4的已有结果,详细研究了Ga4As4离子团簇的能量和几何结构上的畸变.计算结果表明这些结构明显不同于中性团簇的对应结构,存在有较大的结构畸变.在砷化镓团簇中,和砷原子相比,镓原子更容易处在帽原子的位置上.Using full-muffin-tin-orbital molecular-dynamics （FP-LMTO-MD） method, the paper investigates the geometric structures of Ga4As4 cluster ions and its structural distortion in detail by means of associated with the results of neutral Ga4As4 clusters. The calculations suggest that they are obviously different from the ground state structures of their corresponding neutral clusters. In addition, the ionic stable structures have severer structural distortion than the neutral structures. Gallium atoms are on capped atom positions more easily than Arsenic atoms in the mixed GanAsn clusters.

关 键 词：砷化镓 离子团簇 结构畸变 

分 类 号：O561[理学—原子与分子物理]