Advanced

The adsorption site of methoxy and ethoxy on Cu(100) as determined by vibrational spectroscopy and first principle calculations

Andersson, M P and Uvdal, Per LU (2004) In Surface Science 549(1). p.87-96
Abstract
In the present work we determine the adsorption site of two polyatomic molecules, methoxy and ethoxy, on Cu(100). This is accomplished by comparing experimental intramolecular vibrational modes to the corresponding modes calculated by first principle methods. We explore the three different high symmetry adsorption sites on top, bridge and hollow using several different metal clusters to represent the Cu(100) surface. The experimental results for both methoxy and ethoxy are best reproduced by the most realistic representation of the hollow position, a Cu-5 cluster. (C) 2003 Elsevier B.V. All rights reserved.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Density functional calculations, Vibrations of absorbed molecules, Clusters, Copper, Adsorption kinetics
in
Surface Science
volume
549
issue
1
pages
87 - 96
publisher
Elsevier
external identifiers
  • wos:000187894100008
  • scopus:0347354976
ISSN
0039-6028
DOI
10.1016/j.susc.2003.11.030
language
English
LU publication?
yes
id
930c2291-eb75-4d1d-b801-12013c24e9c5 (old id 139129)
date added to LUP
2007-07-03 10:25:22
date last changed
2017-01-01 06:45:22
@article{930c2291-eb75-4d1d-b801-12013c24e9c5,
  abstract     = {In the present work we determine the adsorption site of two polyatomic molecules, methoxy and ethoxy, on Cu(100). This is accomplished by comparing experimental intramolecular vibrational modes to the corresponding modes calculated by first principle methods. We explore the three different high symmetry adsorption sites on top, bridge and hollow using several different metal clusters to represent the Cu(100) surface. The experimental results for both methoxy and ethoxy are best reproduced by the most realistic representation of the hollow position, a Cu-5 cluster. (C) 2003 Elsevier B.V. All rights reserved.},
  author       = {Andersson, M P and Uvdal, Per},
  issn         = {0039-6028},
  keyword      = {Density functional calculations,Vibrations of absorbed molecules,Clusters,Copper,Adsorption kinetics},
  language     = {eng},
  number       = {1},
  pages        = {87--96},
  publisher    = {Elsevier},
  series       = {Surface Science},
  title        = {The adsorption site of methoxy and ethoxy on Cu(100) as determined by vibrational spectroscopy and first principle calculations},
  url          = {http://dx.doi.org/10.1016/j.susc.2003.11.030},
  volume       = {549},
  year         = {2004},
}