Ab initio calculations on the dissociative reaction of As4 molecules

被引：1
|
作者：
Toyoda, K
Hiraoka, YS
Naritsuka, S
Nishinaga, T
机构：
[1] Univ Tokyo, Grad Sch Engn, Dept Elect Engn, Bunkyo Ku, Tokyo 1138656, Japan
[2] Toshiba Corp, Ctr Corp Res & Dev, Saiwai Ku, Kawasaki, Kanagawa 2108582, Japan
来源：
APPLIED SURFACE SCIENCE | 2000年 / 159卷
基金：
日本学术振兴会;
关键词：
ab initio quantum chemical methods and calculation; arsenic molecule; epitaxy; gallium arsenide; dissociation;
D O I：
10.1016/S0169-4332(00)00079-9
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 dissociation of an As-4 molecule in vacuum was studied. At first, we calculated the energy for the dissociation of one As-4 molecule without the restriction of symmetry and it is found that the energy barrier of the reaction path is smaller than that reported previously. Next. we calculated the dissociation of an As-4 molecule under interaction with another As-4 molecule and found that this energy barrier is smaller than that of the former. This means that at high As-4 pressure, two As-4 molecules react and give As-2 molecules which agrees with the model given by Foxon and Joyce in molecular beam epitaxy (MBE) of GaAs. (C) 2000 Elsevier Science B.V. All rights reserved. PACS: 31.15 Ar: 81.15.Hi; 82.30.Lp.
引用
收藏
页码：360 / 367
页数：8
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