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Density functional theory (DFT) and time-dependent DFT (TDDFT) methods have been used to investigate the adsorption site effect of Raman scattering for neutral and charged pyridine–Ag 4 complexes. The calculated results show that the SERS spectra are strongly dependent on adsorption site and the configuration of new complexes. The normal Raman spectra of neutral and charged pyridine–Ag ...
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