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Theory for Modeling of High Resolution Resonant and Nonresonant Raman Images
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3282-0711
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Univ Sci & Technol China, Peoples R China.ORCID iD: 0000-0003-0007-0394
2016 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 12, no 10, 4986-4995 p.Article in journal (Refereed) Published
Abstract [en]

Tip-enhanced Raman imaging is capable of resolving the inner structure of a single molecule owing to the generation of highly localized nanocavity plasmon. Here we present a general theory and detailed computational methodology to fully describe resonant and nonresonant Raman scattering under the localized plasmonic field. We use an allylcarbinol molecule adsorbed on the gold surface as a model system to illustrate different effects on the Raman images. It is found that the ability of distinguishing an individual vibration mode is highly limited under the resonant condition due to the dominant contribution from the Franck-Condon term and the mode-independent component of the Herzberg-Teller term. The nonresonant Raman images of the single molecule are vibrationally distinguishable and present the vibrational motion of the corresponding vibrational modes in real space. Furthermore, the calculated results confirm that nonlinear optical effects can further improve the resolution of the images. The theoretical and computational methods presented here provide the basic tools to model high resolution Raman images at the single molecular level.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 12, no 10, 4986-4995 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-195249DOI: 10.1021/acs.jctc.6b00592ISI: 000385336300024ScopusID: 2-s2.0-84991110696OAI: oai:DiVA.org:kth-195249DiVA: diva2:1047087
Funder
Swedish Research Council
Note

QC 20161116

Available from: 2016-11-16 Created: 2016-11-02 Last updated: 2016-11-16Bibliographically approved

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Duan, SaiLuo, Yi
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