摘要
采用全势能线性Muffin-tin轨道分子动力学方法(FP-LMTO-MD),在中性砷化镓团簇Ga5As5基础上,详细研究了带电后Ga5As5离子团簇在能量和几何结构上的变化.找到了一价Ga5As5团簇的基态结构,计算结果表明这些结构与中性团簇结构有一定的关联,但存在结构畸变.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 geometric structures of Ga5As5 cluster ions and its structural distortion have been investigated in detail associated with the results of neutral Ga5As5 clusters. Their lowest energy structures are found and calculations suggest that they are related to the ground state structures of their corresponding neutral clusters but also exist structural distortion. Gallium atoms are on capped atom positions more easily than Arsenic atoms in the mixed GanAsn clusters.
出处
《杭州师范大学学报（自然科学版）》
CAS
2009年第6期432-438,共7页
Journal of Hangzhou Normal University(Natural Science Edition)
基金
国家自然科学基金项目(10875035)
关键词
砷化镓
离子团簇
结构畸变
Ga5As5
cluster ions
structural distortion
