Energetics of fullerene isomer transformation

被引：6

作者：

Eggen, BR

Latham, CD

Heggie, MI

Jones, B

Briddon, PR

机构：

[1] UNIV EXETER,DEPT PHYS,EXETER EX4 4QL,DEVON,ENGLAND

[2] UNIV NEWCASTLE UPON TYNE,DEPT PHYS,NEWCASTLE TYNE NE1 7RU,TYNE & WEAR,ENGLAND

来源：

SYNTHETIC METALS | 1996年 / 77卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

fullerene; isomer transformations;

D O I：

10.1016/0379-6779(96)80080-4

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Stone-Wales transformations are thought to be the most likely route for fullerene isomer interconversion. Several prototype reactions are investigated using local density functional theory on C60Hm (m = 0, 1, 2) and C-61 clusters. Transition state energies and geometries are calculated. Adding hydrogen or carbon atoms to C-60 is found to catalyse the transformations.

引用

页码：165 / 168

页数：4