期刊
CHEMICAL PHYSICS LETTERS
卷 374, 期 1-2, 页码 125-131出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(03)00668-7
关键词
-
Rearrangement mechanisms between different C-60 fullerenes are characterised for all the local minima and transition states up to five steps away from the buckminsterfullerene global minimum. The electronic structure is treated using plane-wave density-functional theory, and combined with hybrid eigenvector-following techniques to obtain accurately converged transition states. Our results basically confirm the picture deduced in a previous study that employed tight-binding theory: the low energy region of the potential energy surface leads to efficient relaxation to buckminsterfullerene if the system has sufficient energy to overcome the high downhill barriers. (C) 2003 Elsevier Science B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据