STRUCTURAL-PROPERTIES OF AMORPHOUS HYDROGENATED CARBON .4. A MOLECULAR-DYNAMICS INVESTIGATION AND COMPARISON TO EXPERIMENTS

被引：58

作者：

JUNGNICKEL, G ^{[1
]}

FRAUENHEIM, T ^{[1
]}

POREZAG, D ^{[1
]}

BLAUDECK, P ^{[1
]}

STEPHAN, U ^{[1
]}

机构：

[1] UNIV KENT,PHYS LAB,CATERBURY CT2 7NR,KENT,ENGLAND

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.50.6709

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Hydrogenated amorphous carbon structures, a-C:H, with densities of 1.8 and 2.0 g/cm3, have been generated by semiempirical density-functional (DF) molecular-dynamics (MD) rapid cooling of a liquid phase of 128 carbon and 64 hydrogen atoms within periodically arranged cubic supercells. The electronic bonding properties of the model structures are analyzed within a local-orbital description. The structural properties are compared to relevant statistical and diffraction data obtained by neutron scattering and NMR in order to achieve a fundamental understanding of structure-related properties of the molecular level of chemical bonding.

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页码：6709 / 6716

页数：8

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