STABILITY AND STRUCTURE OF AMORPHOUS HYDROGENATED CARBONS - A MOLECULAR DYNAMIC INVESTIGATION

被引：9

作者：

BLAUDECK, P ^{[1
]}

FRAUENHEIM, T ^{[1
]}

JUNGNICKEL, G ^{[1
]}

STEPHAN, U ^{[1
]}

机构：

[1] UNIV KENT,CANTERBURY CT2 7NZ,KENT,ENGLAND

来源：

SOLID STATE COMMUNICATIONS | 1993年 / 85卷 / 12期

关键词：

D O I：

10.1016/0038-1098(93)90153-E

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

An approximate ab initio local-orbital quantum molecular dynamics is used to study the stability and structure of quenched amorphous hydrogenated carbons dependent on the mass density for different fixed hydrogen concentrations. Comparing the total structure energies for supercell clusters of equal composition and atom number we obtain the stable phase line for optimal chemical bonding corresponding to certain mass densities. We present a structural analysis of the most stable a-C:H modifications and discuss the cluster effects which in turn are mediated by the incorporated hydrogen.

引用

页码：997 / 1000

页数：4

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