Electronic mechanism of the surface enhanced Raman scattering

Hiromi Nakai, Hiroshi Nakatsuji

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

Electronic mechanism of the surface enhanced Raman scattering (SERS) is investigated by an ab initio molecular orbital theory. The time-dependent Hartree-Fock method is used to calculate the polarizability of the surface-molecule interacting system. For representing the surface effect, we use small solid clusters Ag2, Ag10, K2, Pd 2, and MgO. The present method succeeds in describing the enhancement of the Raman intensity for the adsorbed CO molecule. The maximum intensity of the Ag10CO system is calculated to be seven orders of magnitude larger than that of the free CO molecule. Furthermore, the wavelength dependence of the Raman intensity calculated by the Ag10CO system agrees with the experimental spectrum. The electronic mechanism of the SERS is due to the resonance transitions, in which the surface polarization and the surface-molecule interaction are very important. This mechanism explains the orientation- and distance-dependencies in the surface-adsorbate interacting systems.

Original languageEnglish
Pages (from-to)2286-2294
Number of pages9
JournalThe Journal of chemical physics
Volume103
Issue number6
Publication statusPublished - 1995
Externally publishedYes

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Raman scattering
Raman spectra
electronics
Molecules
Carbon Monoxide
molecules
Molecular orbitals
Adsorbates
molecular orbitals
Polarization
Wavelength
augmentation
polarization
wavelengths
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Electronic mechanism of the surface enhanced Raman scattering. / Nakai, Hiromi; Nakatsuji, Hiroshi.

In: The Journal of chemical physics, Vol. 103, No. 6, 1995, p. 2286-2294.

Research output: Contribution to journalArticle

Nakai, Hiromi ; Nakatsuji, Hiroshi. / Electronic mechanism of the surface enhanced Raman scattering. In: The Journal of chemical physics. 1995 ; Vol. 103, No. 6. pp. 2286-2294.
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