Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-2004

Journal or Book Title

Journal of Physical Chemistry B

Volume

108

Issue

23

First Page

7820

Last Page

7826

DOI

10.1021/jp0400667

Abstract

A study of a single acetylene adsorbed onto the Si(100)-(2×1) 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-σ, where the silicon−silicon dimer bond remains intact. These results are compared with those from a previous DFT study.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry B 108 (2004): 7820, doi:10.1021/jp0400667. Copyright 2004 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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