Electronic structure studies of surface enhanced raman scattering

Linlin Zhao, George C Schatz

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The 'chemical mechanism' of surface enhanced Raman scattering (SERS) is investigated by quantum mechanical methods for pyridine adsorbed onto a copper cluster. Gaussian orbital based density functional theory with a B3LYP exchange-correlation functional is used to calculate the ground state structure and normal coordinates of the molecule-surface complex system, and the sum-over-states method, which uses excited state energies and dipole matrix elements from CIS (singles CI) calculations and the INDO/S semi-empirical method, is used to calculate the zero and non-zero frequency dependent polarizability derivatives that determine the Raman intensities. The cluster in these calculations is a copper tetramer whose excited state widths have been broadened to mimic interaction with bulk metal. The present method succeeds in describing the Raman spectrum of the adsorbed pyridine molecule, including changes in the spectrum that arise from adsorption on the surface, and differences between the zero frequency and finite frequency spectra. However the model is still quite primitive in its evaluation of the SERS enhancement factor.

Original languageEnglish
Title of host publicationProceedings of SPIE - The International Society for Optical Engineering
EditorsN.J. Halas, T.R. Huser
Pages10-19
Number of pages10
Volume5512
DOIs
Publication statusPublished - 2004
EventPlasmonics: Metallic Nanostructures and Their Optical Properties II - Denver, CO, United States
Duration: Aug 2 2004Aug 3 2004

Other

OtherPlasmonics: Metallic Nanostructures and Their Optical Properties II
CountryUnited States
CityDenver, CO
Period8/2/048/3/04

Fingerprint

Electronic structure
Raman scattering
Raman spectra
electronic structure
Excited states
Pyridine
pyridines
Copper
copper
Commonwealth of Independent States
Molecules
complex systems
Ground state
excitation
Density functional theory
Large scale systems
molecules
dipoles
density functional theory
Derivatives

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Condensed Matter Physics

Cite this

Zhao, L., & Schatz, G. C. (2004). Electronic structure studies of surface enhanced raman scattering. In N. J. Halas, & T. R. Huser (Eds.), Proceedings of SPIE - The International Society for Optical Engineering (Vol. 5512, pp. 10-19). [02] https://doi.org/10.1117/12.561878

Electronic structure studies of surface enhanced raman scattering. / Zhao, Linlin; Schatz, George C.

Proceedings of SPIE - The International Society for Optical Engineering. ed. / N.J. Halas; T.R. Huser. Vol. 5512 2004. p. 10-19 02.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Zhao, L & Schatz, GC 2004, Electronic structure studies of surface enhanced raman scattering. in NJ Halas & TR Huser (eds), Proceedings of SPIE - The International Society for Optical Engineering. vol. 5512, 02, pp. 10-19, Plasmonics: Metallic Nanostructures and Their Optical Properties II, Denver, CO, United States, 8/2/04. https://doi.org/10.1117/12.561878
Zhao L, Schatz GC. Electronic structure studies of surface enhanced raman scattering. In Halas NJ, Huser TR, editors, Proceedings of SPIE - The International Society for Optical Engineering. Vol. 5512. 2004. p. 10-19. 02 https://doi.org/10.1117/12.561878
Zhao, Linlin ; Schatz, George C. / Electronic structure studies of surface enhanced raman scattering. Proceedings of SPIE - The International Society for Optical Engineering. editor / N.J. Halas ; T.R. Huser. Vol. 5512 2004. pp. 10-19
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