Citation: SUN Lei, BAI Fu-Quan, ZHANG Hong-Xing. Theoretical Investigation of Chemically Enhanced Mechanism of SERS Spectroscopy for Ag/MPH/TiO2 System[J]. Acta Physico-Chimica Sinica, ;2011, 27(06): 1335-1340. doi: 10.3866/PKU.WHXB20110602 shu

Theoretical Investigation of Chemically Enhanced Mechanism of SERS Spectroscopy for Ag/MPH/TiO2 System

  • Received Date: 28 February 2011
    Available Online: 15 April 2011

    Fund Project: 国家自然科学基金(20973076, 21003057)资助项目 (20973076, 21003057)

  • A chemically enhanced mechanism of surface-enhanced Raman scattering (SERS) spectroscopy was investigated using density functional theory (DFT). We studied the Raman spectra of the Ag13/MPH and Ag13/MPH/TiO2 systems under 514.5 nm excitation. We found that the intensities of the non-totally symmetric vibration modes were selectively enhanced after TiO2 was introduced into the Ag13/MPH system. By analyzing the ground state and excited states of the charge transfer (CT) complex we found that the system gave a photoinduced CT state from Ag to the MPH-TiO2 complex when the excitation wavelength exceeded the optical absorption threshold (635 nm) of the MPH-TiO2 complex. The selective enhancement of the b2 modes in the SERS spectra probably originates from the Herzberg-Teller mechanism through the coupling of the corresponding modes with the CT transition. Our theoretical results support the experimental results and also define the adsorption threshold of the CT complex clearly while providing an intelligible physical explanation for the laser wavelength-dependent SERS phenomenon.

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