FAVORABLE STRUCTURES FOR HIGHER FULLERENES

被引:151
作者
LIU, X
SCHMALZ, TG
KLEIN, DJ
机构
[1] Theoretical Chemical-Physics Group, Department of Marine Sciences, Texas A and M University at Galveston, Galveston
关键词
D O I
10.1016/0009-2614(92)80864-8
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A study is made of elemental carbon cages corresponding to polyhedra with hexagonal and pentagonal faces such that no two pentagons abut. All such preferable cages of up to upsilon = 94 vertices are generated, and simple Huckel MO and resonance-theoretic computations are made. The graphical structures more favored by these computations are reported for the experimentally relevant vertex (or atomic) counts of upsilon = 60, 70. 76, 78, 84, and 90. The NMR line patterns for these favorable structures are also given.
引用
收藏
页码:550 / 554
页数:5
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