Photon-driven charge transfer and photocatalysis of p-aminothiophenol in metal nanogaps: a DFT study of SERSElectronic supplementary information (ESI) available: Theoretical Computational Details. See DOI: 10.1039/c0cc05302cThis article is part of a ChemComm web-based themed issue on Surface Enhanced Raman Spectroscopy.

When p-aminothiophenol (PATP) is used as a probe molecule and adsorbs on silver and gold nanogaps, a significant change of relative SERS intensities can be observed. Our DFT calculations show that surface photocatalytic coupling reactions yield a new surface species of p,p′-dimercaptoazobenzene (DMAB) causing the significant change in the SERS spectra. [ABSTRACT FROM AUTHOR]