Addimer diffusion along the trough between dimer rows on Si(001)

被引：14

作者：

Lee, GD

Wang, CZ

Lu, ZY

Ho, KM ^{[1
]}

机构：

[1] US DOE, Ames Lab, Ames, IA 50011 USA

[2] Iowa State Univ, Dept Phys, Ames, IA 50011 USA

来源：

SURFACE SCIENCE | 1999年 / 426卷 / 02期

基金：

新加坡国家研究基金会;

关键词：

density functional calculations; low-index single crystal surfaces; semi-empirical models and model calculations; silicon; surface diffusion;

D O I：

10.1016/S0039-6028(99)00350-7

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：

The diffusion pathways along the trough on the Si(001) surface are investigated by tight-binding molecular dynamics calculations using the environment-dependent tight-binding silicon potential and by ab-initio calculations using the Car-Parrinello method. A new diffusion pathway is discovered, consisting of rotation of the addimer. The energy barrier is calculated to be 1.22 eV per dimer, which is in excellent agreement with the experiment. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：L427 / L432

页数：6

共 13 条

[1]

[Anonymous], UNPUB

[2] SI BINDING AND NUCLEATION ON SI(100) [J].