Structural and electronic properties of Al7In (n = 1,2,3)

摘要：

Based on the density functional theory with gradient corrected exchange-correlation potential, we have studied the atomic structures and electronic properties of Al7IN(N=1,2,3) and Al13I clusters. The atomic structure of Al7 is not significantly changed by doping three iodine atoms. However, the adsorption positions of iodine atoms are dependent on the charge state of Al7In cluster. Analyzes of the electronic structure of Al7I-n cluster shows that some of the electrons are transferred to iodine atom, although most electrons in the highest occupied molecular orbits distribute around the aluminum atoms.

作者: Shi-Hao Wei Li Huang M.Ji X.G.Gong

作者单位: Surface Physics Laboratory, Department of Physics, Fudan University, Shanghai 200433, PR China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 766-770

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）