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Updated: Jan 24, 2026

Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
First-principles study on sum-frequency generation spectroscopy of methanol adsorbed on TiO2(110) surface: Effects of
Zhitao Shen1, Chih-Kai Lin2, Chaoyuan Zhu1
1Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan.
Abstract:
In this work, starting from the general theory of sum-frequency generation (SFG), we proposed a computational strategy utilizing density functional theory with periodic boundary conditions to simulate the vibrational SFG of molecules/solid surface adsorption system. The method has been applied to the CH3OH/TiO2(110) system successfully. Compared with the isolated molecule model, our theoretical calculations showed that the TiO2 substrate can significantly alter the second-order susceptibilities of a methanol molecule which is directly related to the SFG intensity. In addition, the SFG spectra have obvious changes while the methanol coverage increases, especially for the OH vibration peaks. Our theoretical spectra agree reasonably well with experimental measurements at 1 ML coverage, and an interesting peak which is absent in the theoretical spectra is tentatively assigned to some CH3 stretch vibration of methanol adsorbed on the oxygen vacancy of TiO2.
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