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Surface adsorbate vibrations explored by infrared spectroscopy and DFT cluster calculations at the anharmonic level: CO on Cu(100).

Blomquist, Jakob LU and Uvdal, Per LU (2010) In Physical chemistry chemical physics : PCCP 12. p.14162-14168
Abstract
The vibrational properties of the CO/Cu(100) surface adsorbate system have been explored by infrared spectroscopy and DFT cluster calculations. We show that all four fundamental, FT(x,y), FR(x,y), FT(z) and ν(C-O), vibrational modes are very well reproduced with respect to experiments by the present calculations and they are at the highest level reported to date. Our work demonstrates that it is essential to include both anharmonicity and cluster relaxation when modeling the CO/Cu(100) system. The absence and presence of binary modes: 2 ×ν(C-O) and FT(z) + ν(C-O) in our experimental data are discussed as well.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical chemistry chemical physics : PCCP
volume
12
pages
14162 - 14168
publisher
Royal Society of Chemistry
external identifiers
  • wos:000283262400034
  • pmid:20877837
  • scopus:77958585816
ISSN
1463-9084
DOI
10.1039/c0cp00228c
language
English
LU publication?
yes
id
2973ebf4-c7df-44ec-a860-27b2d1b30dc2 (old id 1687683)
date added to LUP
2010-10-15 12:52:26
date last changed
2018-05-29 10:32:28
@article{2973ebf4-c7df-44ec-a860-27b2d1b30dc2,
  abstract     = {The vibrational properties of the CO/Cu(100) surface adsorbate system have been explored by infrared spectroscopy and DFT cluster calculations. We show that all four fundamental, FT(x,y), FR(x,y), FT(z) and ν(C-O), vibrational modes are very well reproduced with respect to experiments by the present calculations and they are at the highest level reported to date. Our work demonstrates that it is essential to include both anharmonicity and cluster relaxation when modeling the CO/Cu(100) system. The absence and presence of binary modes: 2 ×ν(C-O) and FT(z) + ν(C-O) in our experimental data are discussed as well.},
  author       = {Blomquist, Jakob and Uvdal, Per},
  issn         = {1463-9084},
  language     = {eng},
  pages        = {14162--14168},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical chemistry chemical physics : PCCP},
  title        = {Surface adsorbate vibrations explored by infrared spectroscopy and DFT cluster calculations at the anharmonic level: CO on Cu(100).},
  url          = {http://dx.doi.org/10.1039/c0cp00228c},
  volume       = {12},
  year         = {2010},
}