STRUCTURE AND STABILITY OF C24 AND B12N12 ISOMERS

被引：276
|
作者：
JENSEN, F
TOFTLUND, H
机构：
[1] Department of Chemistry, Odense University
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 201卷 / 1-4期
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.
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页码：89 / 96
页数：8
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