带电对Ga_7As_7团簇基态结构的影响  

The Influences of Electrification on the Ground-state Structure of Ga_7As_7 Cluster

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）》2012年第6期544-550,共7页Journal of Hangzhou Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(11274084)

摘　　要：采用全势能线性Muffin-tin轨道分子动力学计算方法(FP-LMTO-MD),对中性砷化镓Ga7As7团簇基态结构带电后在能量和几何结构上的变化进行研究.计算结果表明,随着电离程度的增加,团簇结构上的畸变更加明显,并且正离子团簇将比负离子团簇更快地失去稳定性.Using full-muffin-tin-orbital molecular-dynamics （FP-LMTO-MD） method, the energy and geometry changes of the ground-state structure of Ga7 As7 cluster after charged were studied in detail. The results show that along with the increase of the degree of ionization, the cluster structure distortion becomes more obvious, and the positive ion cluster will lose its stability faster than negative ion cluster.

关 键 词：砷化镓 团簇基态 结构畸变 

分 类 号：O561[理学—原子与分子物理]