STRUCTURE AND STABILITY OF C24 AND B12N12 ISOMERS

被引:277
作者
JENSEN, F
TOFTLUND, H
机构
[1] Department of Chemistry, Odense University
关键词
D O I
10.1016/0009-2614(93)85039-Q
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
The structure and stability of four possible isomers of C24 and B12N12 have been investigated by means of ab initio calculations at the MP2/DZP level. The four geometries are a monocyclic ring, a graphite-like sheet and two fullerene structures. For C24 it is found that the graphite-like isomer is lowest in energy, while a B12N12 fullerene consisting of 4- and 6-membered rings appears to be quite stable. It is possible that this fullerene plays the same role for boron nitride as C60 does for carbon.
引用
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页码:89 / 96
页数:8
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