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.
Copyright Owner
American Chemical Society
Copyright Date
2004
Language
en
File Format
application/pdf
Recommended Citation
Rintelman, Jamie Marie and Gordon, Mark S., "Adsorption of Acetylene on Si(100)-(2 × 1)" (2004). Chemistry Publications. 446.
https://lib.dr.iastate.edu/chem_pubs/446
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry B 108 (2004): 7820, doi:10.1021/jp0400667. Copyright 2004 American Chemical Society.