Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems
2012
Ding, Song-Yuan | Liu, Bi-Ju | Jiang, Qing-Ning | Wu, De-Yin | Ren, Bin | Xu, Xin | Tian, Zhong-Qun
Aiming to solve the problem of simulation of the potential dependent surface Raman spectra of anion containing surface complexes on electrodes, we developed a new simulation model by adding different cations (Li⁺, Na⁺, K⁺, Rb⁺ or Cs⁺) attached to the bottom layer of a large metallic cluster while the surface complex sits on the top layer.
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