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Chemical effects in SERS of pyrazine adsorbed on Au-Pd bimetallic nanoparticles: a theoretical investigation.

Authors
  • Lang, Xiu-Feng
  • Yin, Peng-Gang
  • You, Ting-Ting
  • Guo, Lin
Type
Published Article
Journal
ChemPhysChem
Publisher
Wiley (John Wiley & Sons)
Publication Date
Jan 16, 2012
Volume
13
Issue
1
Pages
237–244
Identifiers
DOI: 10.1002/cphc.201100649
PMID: 22106046
Source
Medline
License
Unknown

Abstract

Chemical enhancement in surface-enhanced Raman scattering (SERS) of pyrazine adsorbed on Au-Pd nanoclusters is investigated by using density functional theory. Changing Pd content in the bimetallic clusters enables modulation of the direct chemical interactions between the pyrazine and the clusters. The magnitude of chemical enhancement is correlated well with the induced polarizability for the complexes with low Pd content, which fails for the complexes with high Pd content. Furthermore, the dependence of chemical enhancement on cluster size and coupling is also described by the induced polarizability. Additionally, the chemical enhancement in the cluster-molecule-cluster junction is found to account for as much as 10(3), which suggests that a chemical mechanism might be more important than previously believed, in particular for Au-Pd bimetallic nanoparticle aggregates.

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