THEORETICAL-STUDIES OF H2 DESORPTION FROM SI(100)-2X1H

被引：68

作者：

JING, Z ^{[1
]}

WHITTEN, JL ^{[1
]}

机构：

[1] N CAROLINA STATE UNIV,DEPT CHEM,RALEIGH,NC 27695

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 09期

关键词：

D O I：

10.1063/1.464685

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：

Theoretical studies of H-2 desorption from a cluster model of the Si ( 100) -2 X 1H surface show that the desorption pathway is symmetrical and has a desorption energy barrier of 3.75 eV and a corresponding adsorption energy barrier of 1.15 eV. The proper treatment of electron correlation lowers the desorption energy barrier considerably. The present results suggest that the desorption of two hydrogen atoms from different Si atoms of a surface dimer is not the desorption pathway observed experimentally at activation energies in the range 2.0-2.9 eV.

引用

页码：7466 / 7470

页数：5

共 19 条

[1] EVIDENCE OF PAIRING AND ITS ROLE IN THE RECOMBINATIVE DESORPTION OF HYDROGEN FROM THE SI(100)-2X1 SURFACE [J].