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Cluster approximations of chemically enhanced molecule-surface Raman spectra: The case of trans-1,2-bis (4-pyridyl) ethylene (BPE) on gold
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2013 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 581, 70-73 p.Article in journal (Refereed) Published
Abstract [en]

The system, trans-1,2-bis (4-pyridyl) ethylene (BPE) on a Au substrate, is used to examine the applicability of cluster approximations for chemically enhanced molecule-surface Raman spectra. Different size of Au clusters, and adsorption sites, as well as different functionals were studied. In addition, the relative intensity of the two dominant modes of the theoretical spectra have been calculated for the different cluster sizes and adsorption sites. It was found that already a Au-20 cluster leads to excellent agreement with experimentally recorded spectra.

Place, publisher, year, edition, pages
2013. Vol. 581, 70-73 p.
Keyword [en]
Adsorption site, Cluster approximation, Cluster sizes, Different sizes, Dominant mode, Molecule surface, Relative intensity, Theoretical spectra
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-129457DOI: 10.1016/j.cplett.2013.07.005ISI: 000323809900013Scopus ID: 2-s2.0-84881481852OAI: oai:DiVA.org:kth-129457DiVA: diva2:653407
Note

QC 20131004

Available from: 2013-10-04 Created: 2013-09-30 Last updated: 2017-12-06Bibliographically approved

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Luo, YiÅgren, Hans

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