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Quasi-Analytical Approach for Modeling of Surface-Enhanced Raman Scattering
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Science and Technology of China, China.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3282-0711
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 52, 28992-28998 p.Article in journal (Refereed) PublishedText
Abstract [en]

Surface-enhanced Raman scattering has become a powerful analytical tool for the characterization of molecules adsorbed on metal surfaces. The lack of reliable computational methods to accurately assign the complicated Raman spectra has hampered its practical applications. We propose here a quasi-analytical method that allows for the effective evaluation of Raman tensors in periodic systems based on density functional perturbation theory and the finite-difference approach. Its applicability has been validated by simulating Raman spectra of 4,4’-bipyridine (4,4’-bpy) in various conditions. The calculated Raman spectra of isolated 4,4’-bpy as well as its adsorption on flat gold surfaces nicely reproduce their experimental counterparts. The same method has also been successfully applied to a more complicated system, namely 4,4’-bpy inside gold nano junctions. By comparing with the in situ experimental spectra, four interfacial configurations are identified, which are further verified by the good agreement between the simulated charge transfer properties and the experimental measurements. These results indicate that the proposed low-cost quasi-analytical method can provide accurate interpretation for the experimentally measured surface-enhanced Raman spectra and unambiguously determine the structures of the molecules on metal surfaces.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2015. Vol. 119, no 52, 28992-28998 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-181476DOI: 10.1021/acs.jpcc.5b09793ISI: 000367704500031ScopusID: 2-s2.0-84953318034OAI: oai:DiVA.org:kth-181476DiVA: diva2:899610
Note

QC 20160202

Available from: 2016-02-02 Created: 2016-02-02 Last updated: 2016-04-29Bibliographically approved
In thesis
1. Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
Open this publication in new window or tab >>Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, we focus on the structural identification of the interface using surface enhanced Raman spectroscopy (SERS) and inelastic electron tunnelling scattering (IETS). Two different molecular junctions, namely gold/ trans-1,2-bis (4-pyridyl) ethylene/gold junction and gold/4,4'-bipyridine/gold junctions in various conditions were studied and the corresponding configurations were determined. The enhancement in SERS was also studied by employing the time-dependent density functional theory. Furthermore, we studied some properties of the interface, such as the stability of the adsorbates and charge transfer properties of molecular junctions. The decrease in the stability of molecules was found when adsorbed on metallic surface and trapped in metallic junctions. Our studies explained several puzzles and by rational design, more stable molecular devices were obtained.

Place, publisher, year, edition, pages
Stockholm, Sweden: KTH Royal Institute of Technology, 2016. 71 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:12
Keyword
SERS, IETS, Interface, Chemical Stability
National Category
Natural Sciences Chemical Sciences Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-185947 (URN)978-91-7595-992-4 (ISBN)
Public defence
2016-05-25, FA32, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Opponent
Supervisors
Available from: 2016-04-29 Created: 2016-04-29 Last updated: 2016-04-29Bibliographically approved

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Hu, WeiDuan, SaiZhang, GuangpingMa, YongTian, GuangjunLuo, Yi
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