First-principles molecular-dynamics calculations and STM observations of dissociative adsorption of Cl2 and F2 on Si(001) surface

被引：17
|
作者：
Okada, H
Inagaki, K
Goto, H
Endo, K
Hirose, K
Mori, Y
机构：
[1] Osaka Univ, Grad Sch Engn, Dept Precis Sci & Technol, Suita, Osaka 5650871, Japan
[2] Kyoto Inst Technol, Fac Engn & Design, Dept Mech & Syst Engn, Sakyo Ku, Kyoto 6068585, Japan
来源：
SURFACE SCIENCE | 2002年 / 515卷 / 2-3期
关键词：
computer simulations; density functional calculations; models of surface chemical reactions; molecular dynamics; chemisorption; silicon; chlorine; halogens;
D O I：
10.1016/S0039-6028(02)01776-4
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：
We have studied the dissociative adsorption process of halogen Molecules (Cl-2 and F-2) on the Si(0 0 1) surface by first-principles molecular-dynamics (FPMD) calculations and scanning tunneling microscopy (STM) observations. From FPMD calculations, we demonstrate that Cl-2 and F-2 molecules adsorb dissociatively at dangling bonds of a buckled dimer with no energy barrier, so that the buckled dimer becomes geometrically flat. In addition, STM observations show that the dissociative adsorptions Of Cl-2 and F-2 induce buckled dimers at the SA step on the Si(0 0 1)-(2 x 1) surface to become symmetric dimers, in good agreement with the results of FPMD calculations. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：287 / 295
页数：9
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