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Wen-Xiao Pan, Yong-Chao Lai, Ruo-Xi Wang, Dong-Ju Zhang and Jin-Hua Zhan Theoretical elucidation of the origin of surface-enhanced Raman spectra of PCB52 adsorbed on silver substrates Journal of Raman Spectroscopy 45

Article first published online: 2 JAN 2014 | DOI: 10.1002/jrs.4421

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The normal Raman and surface enhanced Raman spectra (SERS) of 2,2′,5,5′-tetrachlorobiphenyl (PCB52) adsorbed on small silver clusters Agn (n = 2, 4, 6, and 10) were calculated. The normal Raman spectra intensity of PCB52–Agn are only slightly enhanced, while the corresponding SERS spectra calculated at adopted incident light are strongly enhanced, which is consistent with the experimentally observed results. The dominant enhancement in SERS intensities origins from the charge transfer resonance enhancement between the molecule and cluster.

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