Migration process of an Al adatom on the Si(111) surface

被引：16

作者：

Hoshino, T ^{[1
]}

Okano, K ^{[1
]}

Enomoto, N ^{[1
]}

Hata, M ^{[1
]}

Tsuda, M ^{[1
]}

机构：

[1] Chiba Univ, Fac Pharmaceut Sci, Inage Ku, Chiba 2638522, Japan

来源：

SURFACE SCIENCE | 1999年 / 423卷 / 01期

关键词：

ab-initio quantum chemical methods and calculations; aluminum; diffusion and migration; silicon; single crystal surfaces; surface chemical reaction;

D O I：

10.1016/S0039-6028(98)00921-2

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：

Ab-initio quantum chemical calculations by density functional theory have been performed to investigate the migration process of an Al adatom on the Si(111) surface. The most stable adsorption site of a single Al adatom has been confirmed to be the T-4, site, and the Al adsorption on the H-3, site is also demonstrated to be a stable structure. In order to determine the probable Al migration path on the 1 x 1 area of the Si(111) surface, the potential energy changes during the movement of an Al adatom have been calculated. Computational results have clarified that the shortest path connecting the T-4 site with the H-3 site is the lowest potential energy route for Al diffusion. The activation energy barrier along this path has been estimated to be 0.9 eV. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：117 / 126

页数：10

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