Al7Ag and Al7Au Clusters with Large Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital Gap

摘要：

The candidate structures for the ground-state geometry of the Al7M (M=Li, Cu, Ag, and Au) clusters are obtained within the spin-polarized density functional theory. Absorption energy, vertical ionization potential, vertical electron affinity, and the energy gap between the highest occupied molecular orbital (HOMO) level and the lowest unoccupied molecular orbital (LUMO) level have been calculated to investigate the effects of doping. Doping with Ag or Au can lead to a large HOMO-LUMO gap, low electron affinity, and increased ionization potential of Al7 cluster. In the lowest-energy structure of the Al7AU cluster, the Al atom binding to the Al6Au acts monovalent and the other six Al atoms are trivalent. Thus, the Al7AU cluster has 20 valence electrons, and its enhanced stability may be due to the electronic shell closure effect.

作者: Ming-Xing Chen X.H.Yan S.H.Wei

作者单位: College of Science, Nanjing University of Aeronautics and Astronautics, Jiangsu-210016, Peoples Rep College of Science, Nanjing University of Aeronautics and Astronautics, Jiangsu-210016, Peoples Rep College of Science, Ningbo University, Zhejiang-315211, Peoples Republic of 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: 776-779

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）