Theoretical investigation of graphitic carbon nitride and possible tubule forms

被引：221

作者：

Miyamoto, Y

Cohen, ML

Louie, SG

机构：

[1] UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY,LAWRENCE BERKELEY LAB,DIV MAT SCI,BERKELEY,CA 94720

来源：

SOLID STATE COMMUNICATIONS | 1997年 / 102卷 / 08期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0038-1098(97)00025-2

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Graphitic forms of carbon nitride are investigated by means of first principles pseudopotential total-energy calculations. Stabilities of single layers of graphitic C3N4 and CN are examined by geometrical optimization and by calculating phonon frequencies. Single layers of C3N4 and CN are both found to be stabilized with a C atom displacement away from the sheet. Possible tubule forms of carbon nitride and their electronic properties are discussed. (C) 1997 Elsevier Science Ltd.

引用

页码：605 / 608

页数：4

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