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dc.contributor.authorZhao, Liu-Bin
dc.contributor.authorHuang, Rong
dc.contributor.authorHuang, Yi-Fan
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.accessioned2012-02-23T04:04:38Z
dc.date.available2012-02-23T04:04:38Z
dc.date.issued2011-10-06
dc.identifier.citationJOURNAL OF CHEMICAL PHYSICS,2011,135(13):134707zh_CN
dc.identifier.issn0021-9606
dc.identifier.urihttp://dx.doi.org/doi:10.1063/1.3643766
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11487
dc.identifier.uriWOS:000295625400064
dc.description.abstractThe chemical enhancement effects in surface-enhanced Raman scattering of p-aminothiophenol (PATP, it is also called p-mercaptoaniline or p-aminobenzenthiol) adsorbed on coinage metal surfaces with single thiol end or trapped into metal-molecule-metal junctions with both thiol and amino groups have been studied by density functional theory (DFT). We focus on the influence of photon-driven charge transfer (PDCT) and chemical bonding interaction (ground-state charge transfer) on the intensity enhancement and frequency shift in the surface Raman spectra of PATP. For comparison, the electronic structures and transitions of free PATP are studied first. The simulated pre-resonance UV Raman spectra illustrate that b(2) modes can be selectively enhanced via vibronic coupling. The fundamentals of all the b(2) modes in the frequency range of 1000 to 1650 cm(-1) are assigned in detail. For PATP adsorbed on coinage metals, the time-dependent-DFT calculations indicate that the low-lying CT excited state arises from the pi bonding orbital of molecule to the antibonding s orbital of metallic clusters. Our results further show that the PDCT resonance-like Raman scattering mechanism enhances the totally symmetric vibrational modes and the NH(2) wagging vibration. Finally, the effect of chemical bonding interaction is also investigated. The amino group binding to metals gives a characteristic band of the NH(2) wagging mode with the large blueshift frequency and an intense Raman signal. (C) 2011 American Institute of Physics. [doi:10.1063/1.3643766]zh_CN
dc.description.sponsorshipNational Science Foundation (NSF) of China[20973143, 91027009, 21021002]; Ministry of Science and Technology of China[2007CB815303, 2009CB930703]; HPC of Xiamen University; [2010121020]zh_CN
dc.language.isoenzh_CN
dc.publisherAMER INST PHYSICSzh_CN
dc.titlePhoton-driven charge transfer and Herzberg-Teller vibronic coupling mechanism in surface-enhanced Raman scattering of p-aminothiophenol adsorbed on coinage metal surfaces: A density functional theory studyzh_CN
dc.typeArticlezh_CN


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