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Quasi-Analytical Approach for Modeling of Surface-Enhanced Raman Scattering
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. University of Science and Technology of China, China.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-3282-0711
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0001-7476-3711
Visa övriga samt affilieringar
2015 (Engelska)Ingår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, nr 52, s. 28992-28998Artikel i tidskrift (Refereegranskat) Published
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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.

Ort, förlag, år, upplaga, sidor
American Chemical Society (ACS), 2015. Vol. 119, nr 52, s. 28992-28998
Nationell ämneskategori
Fysikalisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-181476DOI: 10.1021/acs.jpcc.5b09793ISI: 000367704500031Scopus ID: 2-s2.0-84953318034OAI: oai:DiVA.org:kth-181476DiVA, id: diva2:899610
Anmärkning

QC 20160202

Tillgänglig från: 2016-02-02 Skapad: 2016-02-02 Senast uppdaterad: 2024-03-18Bibliografiskt granskad
Ingår i avhandling
1. Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
Öppna denna publikation i ny flik eller fönster >>Theoretical Study on Chemical Structures and Stability of Molecules in Metallic Junctions
2016 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
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.

Ort, förlag, år, upplaga, sidor
Stockholm, Sweden: KTH Royal Institute of Technology, 2016. s. 71
Serie
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:12
Nyckelord
SERS, IETS, Interface, Chemical Stability
Nationell ämneskategori
Naturvetenskap Kemi Teoretisk kemi
Forskningsämne
Teoretisk kemi och biologi
Identifikatorer
urn:nbn:se:kth:diva-185947 (URN)978-91-7595-992-4 (ISBN)
Disputation
2016-05-25, FA32, Roslagstullsbacken 21, Stockholm, 10:00 (Engelska)
Opponent
Handledare
Tillgänglig från: 2016-04-29 Skapad: 2016-04-29 Senast uppdaterad: 2022-06-22Bibliografiskt granskad

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Hu, WeiDuan, SaiMa, YongTian, GuangjunLuo, Yi

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Hu, WeiDuan, SaiZhang, GuangpingMa, YongTian, GuangjunLuo, Yi
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The Journal of Physical Chemistry C
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Totalt: 93 träffar
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