THEORY OF ADSORPTION OF ATOMS AND MOLECULES ON SI(111)-(7X7)

被引：160
|
作者：
BROMMER, KD
GALVAN, M
DALPINO, A
JOANNOPOULOS, JD
机构：
[1] LOCKHEED SANDERS,NASHUA,NH 03051
[2] UNIV AUTONOMA METROPOLITANA IZTAPALPA,DEPT QUIM,MEXICO CITY 09340,DF,MEXICO
[3] INST TECNOL AERONAUT,CTR TECN AEROSP,DEPT FIS,BR-12225 SAO PAULO,BRAZIL
来源：
SURFACE SCIENCE | 1994年 / 314卷 / 01期
关键词：
D O I：
10.1016/0039-6028(94)90212-7
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：
Ab initio density functional theory calculations are performed to analyze a regional reactivity index based on chemical concepts of local softness and electronegativity. This leads to the prediction of a general qualitative pattern for the interaction of the Si(111)-(7 x 7) surface with atoms and molecules that preserve the reconstruction. We successfully compare this general pattern with experimental information available. Based on this approach, we predict the reactivity behavior of the reconstruction with a wide range of chemical reactants.
引用
收藏
页码：57 / 70
页数：14
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