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Xiu-Feng Lang, Peng-Gang Yin, En-Zhong Tan, Ting-Ting You and Lin Guo Theoretical investigation on surface-enhanced Raman evidence for conformation transition of dimercaptoazobenzene adsorbed on gold nanoclusters Journal of Raman Spectroscopy 44

Version of Record online: 28 NOV 2012 | DOI: 10.1002/jrs.4217

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Based on the density functional calculations, Raman spectral features of the free or adsorbed dimercaptoazobenzene (DMAB) are demonstrated to be quite different for its trans and cis configurations. The magnitude of chemical enhancement of the trans/cis DMAB–Au19 complex can be well described by the energy difference between the HOMO of the molecule and the LUMO of the metal nanocluster.

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