分子动力学对Ga_6As_6离子团簇结构和稳定性的研究  

Study of Structure and Stability of Ga_6As_6 Ion Cluster Using Molecular-Dynamics Method

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）》2010年第6期453-458,共6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Muffin-tin轨道分子动力学方法（FP-LMTO-MD）详细研究了带电后Ga6As6离子团簇结构和稳定性的变化.找到了一价正负Ga6As6离子团簇的基态结构,结果表明这两结构类似但与中性团簇的基态结构不同.在离子化过程中,发现当中性团簇加上12个电子时,其稳定性增加,再继续增加电子会使其稳定性下降;但在中性团簇失去电子时,团簇的稳定性随着电子的丢失直线下降.Using full-muffin-tin orbital molecular-dynamics （FP LMTO-MD） method, the geometric structures and stabilities of Ga6 As6 cluster ions have been investigated in detail. Their lowest energy structures are found and calculations suggest that they are different from the ground state structure o{ the neutral cluster. It is found that the neutral Ga6As6 cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the binding energy decreased. The total energy increases with the increase of the number of the removed electrons.

关 键 词：砷化镓 离子团簇 稳定性 

分 类 号：O561[理学—原子与分子物理]