摘要
采用全势能线性糕模轨道分子动力学方法,详细研究了砷化镓离子团簇GanAsn(n=4,5,6)的几何结构和稳定性.分别找到了这些离子团簇的最低能量结构,通过计算发现这些结构明显不同于中性团簇的基态结构.还发现离子团簇的其他稳定结构与对应的中性结构相比也有较大的结构畸变.在这些砷化镓离子团簇中,相对于砷原子而言,镓原子更容易处在帽原子的位置上.
Using full-muffin-tin-orbital molecular-dynamics method, the electronic and geometric structures of Gan Asn （ n = 4,5,6） ion clusters and their stability have been investigated in detail. The lowest energy structures are found. Our calculations suggest that they are obviously different from the ground state structures of their corresponding neutral clusters. In addition, the stable ionic structures have more severe structural distortion than the neutral structures. Gallium atoms occupy the cap atom positions more easily than arsenic atoms in the mixed GanAsn clusters
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第12期6562-6569,共8页
Acta Physica Sinica
基金
全国优秀博士学位论文作者专项基金(批准号:200320)
国家自然科学基金(批准号:10575026)
浙江省自然科学基金(批准号:R405097)资助的课题.~~
关键词
离子团簇
基态结构
稳定性
ion clusters, ground-state structure, stability
