The Dual Relationship between Large Gold Clusters(Antifullerenes)and Carbon Fullerenes: a New Lowest-energy Cage Structure for Au50

摘要：

Recent theoretical prediction and experimental confirmation of cage configurations for Au clusters have stimulated considerable interest in finding novel gold clusters exhibiting high stability. We use a dual relationship between gold antifullerene cages with all triangular faces and carbon fullerenes with all degree 3 vertices to construct a large number of Au50 antifullerene cages by omnicapping and dualization procedures. Among these cages we find a new D6d cage as the lowest-energy configuration of Au50. The unusual stability of this new Au50 cage is associated with spherical aromaticity and sp-d hybridization.

作者: Dongxu Tian Jijun Zhao Baolin Wang R.Bruce King

作者单位: Department of Chemistry, Dalian University of Technology, Dalian 116024, China State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams & College of Advanc Department of Physics, Huaiyin Institute of Technology, Jiangsu 223001, China Department of Chemistry and Center for Computational Chemistry, University of Georgia,Athens, GA 306

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 667-676

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）