Molecular polarization bridging physical and chemical enhancements in surface enhanced Raman scattering
Xu, Xin（Fudan Univ, MOE Lab Comput Phys Sci）
- 化学化工－已发表论文 
We present a practical method which demonstrates how the physical and chemical enhancements in SERS for a molecule adsorbed on metal junctions are conceptually coupled through the polarization of the molecule and its surroundings. Calculations with the state-of-the-art density functional reveal that the coupling factor considered in the present work can be as large as 10(6), such that it is indeed important for certain vibrational modes.