Binding interactions and Raman spectral properties of pyridine interacting with bimetallic silver-gold clusters

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
De-Yin WuZhong-Qun Tian

Abstract

The binding interactions between pyridine and bimetallic silver-gold clusters are investigated using density functional theory (DFT). The binding energies of pyridine-bimetallic cluster complexes indicate that the bonding depends strongly on the binding site (Au or Ag atom) and bonding molecular orbitals in a given configuration. The donation of the lone-pair electrons of the nitrogen of pyridine to an appropriate unoccupied orbital of each metal cluster plays an important role. The low-lying excited states and charge-transfer states of four stable complexes of interest are calculated on the basis of a time-dependent DFT method. In nonresonance Raman scattering processes, the influence of binding interactions on the relative Raman intensity of totally symmetric pyridine vibrational modes is discussed. These calculated relative Raman intensities are compared with observed surface-enhanced Raman spectra of pyridine adsorbed on silver-gold alloy surfaces.

References

Oct 9, 2002·Angewandte Chemie·Pekka Pyykkö
May 1, 2004·Annual Review of Physical Chemistry·Zhong-Qun Tian, Bin Ren
Aug 25, 2004·Physical Review Letters·Jie ZhengRobert M Dickson
Oct 7, 2004·Journal of the American Society for Mass Spectrometry·Sándor KékiMiklós Zsuga
Mar 9, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Thorsten M BernhardtJoshua Jortner
Feb 7, 2005·Physical Chemistry Chemical Physics : PCCP·Patrik Johansson

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Citations

Dec 18, 2007·Chemical Communications : Chem Comm·Zhong-Qun TianZhi-Lin Yang
Sep 3, 2008·Chemical Society Reviews·Pekka Pyykkö
Aug 20, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Shasha LiuMaodu Chen
Mar 27, 2009·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Shasha LiuMengtao Sun
Mar 24, 2010·The Journal of Physical Chemistry. a·Shuang ZhaoWeiPing Yin
Feb 26, 2011·The Journal of Physical Chemistry. a·Jorg De HaeckPeter Lievens

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