Molecular dynamics simulations of CFx (x=2,3) molecules at Si3N4 and SiO2 surfaces

被引：89

作者：

Köhler, C ^{[1
]}

Frauenheim, T ^{[1
]}

机构：

[1] Univ Gesamthsch Paderborn, Fac Naturwissensch, Dept Phys, D-33095 Paderborn, Germany

来源：

SURFACE SCIENCE | 2006年 / 600卷 / 02期

关键词：

molecular dynamics; surface chemical reactions; halogens;

D O I：

10.1016/j.susc.2005.10.044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics simulations of the interaction between CFx (x = 2, 3) molecules and crystalline as well as amorphous Si3N4 and SiO2 surfaces using a density-functional based method are reported. The binding energies of various configurations at the crystalline surfaces were calculated. The effect of hydrogen substitution was studied. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：453 / 460

页数：8

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