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dc.contributor.authorWu, De-Yin
dc.contributor.author吴德印
dc.contributor.authorRen, Bin
dc.contributor.author任斌
dc.contributor.authorTian, Zhong-Qun
dc.contributor.author田中群
dc.date.accessioned2011-10-04T12:24:06Z
dc.date.available2011-10-04T12:24:06Z
dc.date.issued2006-03
dc.identifier.citationCHEMPHYSCHEM,2006,7(3):619-628zh_CN
dc.identifier.issn1439-4235
dc.identifier.urihttp://dx.doi.org/doi:10.1002/cphc.200500439
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/10832
dc.description.abstractThe 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.zh_CN
dc.language.isoenzh_CN
dc.publisherWILEY-V C H VERLAG GMBHzh_CN
dc.subjectcharge transferzh_CN
dc.subjectdensity functional calculationszh_CN
dc.subjectgoldzh_CN
dc.subjectRaman spectroscopyzh_CN
dc.subjectsilverzh_CN
dc.titleBinding interactions and Raman spectral properties of pyridine interacting with bimetallic silver-gold clusterszh_CN
dc.typeArticlezh_CN


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