Relative stability of some possible phases of graphitic carbon nitride

被引：123

作者：

Lowther, JE ^{[1
]}

机构：

[1] Univ Witwatersrand, Dept Phys, Johannesburg, South Africa

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.59.11683

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Various graphitic phases of C3N4 are examined using the local-density approximation plane-wave-pseudopotential approach. These are three forms of p graphite and the P (6) over bar m2 graphite structure. Each differs only in planar stacking and character of planar C-N bonds. Two forms of p graphite are predicted to be stable with energies very close to the P (6) over bar m2 structure. This suggests a strong phase instability of the graphite structures and material softening along the c axis. [S0163-1829(99)09217-6].

引用

页码：11683 / 11686

页数：4

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