Determination of the adsorption site of a polyatomic adsorbate using vibrational spectroscopy and ab initio calculations: methoxy on Cu(100)

Martin Andersson; Per Uvdal

Determination of the adsorption site of a polyatomic adsorbate using vibrational spectroscopy and ab initio calculations: methoxy on Cu(100)

Martin Andersson, Per Uvdal

Chemical Physics

Research output: Chapter in Book/Report/Conference proceeding › Paper in conference proceeding › peer-review

Abstract

Using vibrational spectroscopy and ab initio electronic structure calculations of small metal cluster models we have determined the adsorption site of methoxy on Cu(100). The experimental vibrational frequencies are very well reproduced by the model cluster representing the four-fold hollow adsorption site in contrast to calculated frequencies for model clusters representing bridge and on-top adsorption

Original language	English
Title of host publication	7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science
Publisher	Lund University
Number of pages	2
Publication status	Published - 2002
Event	Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21) - Malmö, Sweden Duration: 2002 Jun 24 → 2002 Jun 28

Conference

Conference	Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21)
Country/Territory	Sweden
City	Malmö
Period	2002/06/24 → 2002/06/28

Bibliographical note

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)

Subject classification (UKÄ)

Atom and Molecular Physics and Optics

Free keywords

Cu(100) substrate
metal cluster models
electronic structure
methoxy
ab initio calculations
polyatomic adsorption
vibrational spectroscopy
vibrational frequency
four-fold hollow adsorption site
Cu

Cite this

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title = "Determination of the adsorption site of a polyatomic adsorbate using vibrational spectroscopy and ab initio calculations: methoxy on Cu(100)",

abstract = "Using vibrational spectroscopy and ab initio electronic structure calculations of small metal cluster models we have determined the adsorption site of methoxy on Cu(100). The experimental vibrational frequencies are very well reproduced by the model cluster representing the four-fold hollow adsorption site in contrast to calculated frequencies for model clusters representing bridge and on-top adsorption",

keywords = "Cu(100) substrate, metal cluster models, electronic structure, methoxy, ab initio calculations, polyatomic adsorption, vibrational spectroscopy, vibrational frequency, four-fold hollow adsorption site, Cu",

author = "Martin Andersson and Per Uvdal",

note = "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); Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21) ; Conference date: 24-06-2002 Through 28-06-2002",

year = "2002",

language = "English",

booktitle = "7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science",

publisher = "Lund University",

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Andersson, M & Uvdal, P 2002, Determination of the adsorption site of a polyatomic adsorbate using vibrational spectroscopy and ab initio calculations: methoxy on Cu(100). in 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science. Lund University, Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21), Malmö, Sweden, 2002/06/24.

Determination of the adsorption site of a polyatomic adsorbate using vibrational spectroscopy and ab initio calculations: methoxy on Cu(100). / Andersson, Martin; Uvdal, Per.
7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science. Lund University, 2002.

Research output: Chapter in Book/Report/Conference proceeding › Paper in conference proceeding › peer-review

TY - GEN

T1 - Determination of the adsorption site of a polyatomic adsorbate using vibrational spectroscopy and ab initio calculations: methoxy on Cu(100)

AU - Andersson, Martin

AU - Uvdal, Per

N1 - 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)

PY - 2002

Y1 - 2002

N2 - Using vibrational spectroscopy and ab initio electronic structure calculations of small metal cluster models we have determined the adsorption site of methoxy on Cu(100). The experimental vibrational frequencies are very well reproduced by the model cluster representing the four-fold hollow adsorption site in contrast to calculated frequencies for model clusters representing bridge and on-top adsorption

AB - Using vibrational spectroscopy and ab initio electronic structure calculations of small metal cluster models we have determined the adsorption site of methoxy on Cu(100). The experimental vibrational frequencies are very well reproduced by the model cluster representing the four-fold hollow adsorption site in contrast to calculated frequencies for model clusters representing bridge and on-top adsorption

KW - Cu(100) substrate

KW - metal cluster models

KW - electronic structure

KW - methoxy

KW - ab initio calculations

KW - polyatomic adsorption

KW - vibrational spectroscopy

KW - vibrational frequency

KW - four-fold hollow adsorption site

KW - Cu

M3 - Paper in conference proceeding

BT - 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science

PB - Lund University

T2 - Proceedings of 7th International Conference on Nanometer-Scale Science and Technology and 21st European Conference on Surface Science (NANO-7/ECOSS-21)

Y2 - 24 June 2002 through 28 June 2002

ER -

Determination of the adsorption site of a polyatomic adsorbate using vibrational spectroscopy and ab initio calculations: methoxy on Cu(100)

Abstract

Conference

Bibliographical note

Subject classification (UKÄ)

Free keywords

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Cite this