Structural stability of BC2N

被引：186

作者：

Nozaki, H

Itoh, S

机构：

[1] Advanced Research Laboratory, Toshiba Corporation, Kawasaki 210, 1, Komukai Toshiba-cho, Saiwai-ku

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1996年 / 57卷 / 01期

关键词：

inorganic compounds; crystal structure;

D O I：

10.1016/0022-3697(95)00088-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structural property of the layered compound, BC2N, is investigated by means of a semiclassical method. In order to examine the dependence of the structural stability of monolayers on atomic arrangements, cohesive energies of some polymorphic structures having various-sized unit cells are estimated based on the chemical bond energies. From calculations, it has been found that the stable structure of BC2N is formed so as to increase the number of both C-C and B-N bonds. The equilibrium crystal structures and the charge transfer of this material are also discussed based on an empirical method.

引用

页码：41 / 49

页数：9

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