AuN clusters (N=32,33,34,35): Cagelike structures of pure metal atoms

摘要：

Based on the density functional theory, we demonstrate that AuN clusters can have cagelike structures. The cage consisting of 32 Au atoms has an icosahedral symmetry with a large energy gap of 1.56 eV, suggesting high stability and chemical inertness. The calculations show that the cagelike structure is stabilized by the relativistic effect.

作者: X.Gu M.Ji S.H.Wei X.G.Gong

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

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: 771-775

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）