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.
出处
《杭州师范大学学报(自然科学版)》
CAS
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)
关键词
砷化镓
团簇基态
结构畸变
GaTAs7
ground-state cluster
structural distortion