Sc20C60:a volleyballene

摘要：

　　An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified.This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as “Volleyballene”.Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure.A relatively large HOMO–LUMO gap(~1.4 eV)was found.The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable.

作者: Jing Wang Hong-Man Ma Ying Liu

作者单位: Department of Physics and Hebei Advanced Thin Film Laboratory,Hebei Normal University,Shijiazhuang 0 Department of Physics and Hebei Advanced Thin Film Laboratory,Hebei Normal University,Shijiazhuang 0 Department of Physics and Hebei Advanced Thin Film Laboratory,Hebei Normal University,Shijiazhuang 0

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 76-80

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）