Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation

被引:38
作者
Fowler, PW
Heine, T
机构
[1] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England
[2] Univ Geneva, Dept Phys Chem, CH-1211 Geneva 4, Switzerland
来源
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 2001年 / 04期
关键词
D O I
10.1039/b009370j
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
Relative stabilities are calculated with the density-functional based tight-binding method for all isomers C36H2x (x = 1, 2, 3) based on the two C-36 classical fullerenes with minimal pentagon adjacencies. Preferential addition at pentagon junctions leads to low-energy candidates for C36H4 and C36H6 based on the sixfold-symmetric cylindrical C-36 fullerene cage, 36 : 15.
引用
收藏
页码:487 / 490
页数:4
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