The adsorption site of methoxy and ethoxy on Cu(100) as determined by vibrational spectroscopy and first principle calculations
(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:
https://lup.lub.lu.se/record/139129
- author
- Andersson, M P and Uvdal, Per LU
- organization
- publishing date
- 2004
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 930c2291-eb75-4d1d-b801-12013c24e9c5 (old id 139129)
- date added to LUP
- 2016-04-01 15:43:22
- date last changed
- 2022-03-22 05:55:23
@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}}, keywords = {{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}}, doi = {{10.1016/j.susc.2003.11.030}}, volume = {{549}}, year = {{2004}}, }