Chemical Coupling SERS Properties of Pyridine on Silver-Caged Metal Clusters M@Ag-12 (M = V-, Nb-, Ta-, Cr, Mo, W, Mn+, Tc+, Re+)

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

3 Scopus Citations
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Author(s)

  • Lei Chen
  • Zhigang Wang
  • Zhengqiang Li
  • Rui-Qin Zhang

Detail(s)

Original languageEnglish
Pages (from-to)3904-3909
Journal / PublicationJournal of Electronic Materials
Volume46
Issue number7
Publication statusPublished - Jul 2017

Abstract

Using density functional theory, this work presents a comprehensive analysis of nonresonant surface-enhanced Raman scattering enhancement of pyridine on M@Ag12 (M = V, Nb, Ta, Cr, Mo, W, Mn+, Tc+, Re+). Computational results indicate that the chemical enhancement of pyridine on M@Ag12 is closely associated with the charge properties of silver-caged clusters. Pyridine on negative clusters exhibits the strongest chemical enhancement with a factor of about 103, while the chemical enhancement is only about 102 for pyridine on neutral clusters and 10 for pyridine on positive clusters. The polarizability analyses elucidate the nature of the chemical enhancement that delocalized electrons of negative adsorption systems occupy higher molecular orbitals than those of neutral and positive adsorption systems, which can lead to stronger nonresonant chemical enhancement.

Research Area(s)

  • Silver-caged clusters, nanoalloys, SERS, DFT, ENHANCED RAMAN-SCATTERING, EFFECTIVE CORE POTENTIALS, MOLECULAR CALCULATIONS, DIATOMIC CLUSTERS, MECHANISM, NANOPARTICLES, SPECTRA, AG, TUNABILITY, ELECTRODE

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