What is stable structure about Tb3N@C84? IPR or IPR-violating

摘要：

The geometric and electronic structures of fullerenes encapsulating trimetallic nitride cluster Tb3N@C84 were studied using the density functional theory. Geometric optimization showed that Tb3N@C84 that violates the Isolated-Pentagon Rule (IPR) with a pentalene unit formed by fused pentagon pair is the most kinetically stable isomer with the largest energy gap. Compared to IPR-violating Tb3N@C84 isomers, IPR-Tb3N@C84 is the most thermodynamically favorable endohedral compound with the lowest energy. Tb3N@C84 has a higher density of states (DOS) than empty C84 molecule at the Fermi energy. This indicated that the embedment of Tb3N unit can increase the conductance of C84.

关键词： Isolated-Pentagon Rule (IPR) IPR-violating Tb3N@Cg4 Density functional theory

作者: Zhuxia Zhang Mei Chi Peide Han Xuguang Liu Bingshe Xua

作者单位: Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuan University of T Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuan University of T Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuan University of T

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 723-728

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）