Adsorption of acetylene on Si(100)-(2 x 1)

被引：22

作者：

Rintelman, JM ^{[1
]}

Gordon, MS ^{[1
]}

机构：

[1] Iowa State Univ Sci & Technol, Dept Chem, Ames, IA 50011 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2004年 / 108卷 / 23期

关键词：

D O I：

10.1021/jp0400667

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：

A study of a single acetylene adsorbed onto the Si(100)-(2x 1) surface is presented. A MCSCF+MRMP2 wave function is used to study this system, which is shown to be significantly multiconfigurational over large sections of the potential energy surface. The lowest energy isomer is shown to have the acetylene adsorbed directly above a single dimer, di-sigma, where the silicon- silicon dimer bond remains intact. These results are compared with those from a previous DFT study.

引用

页码：7820 / 7826

页数：7

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