Issue 41, 2012

Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems

Abstract

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.

Graphical abstract: Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems

Supplementary files

Article information

Article type
Communication
Submitted
27 Feb 2012
Accepted
20 Mar 2012
First published
20 Mar 2012

Chem. Commun., 2012,48, 4962-4964

Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems

S. Ding, B. Liu, Q. Jiang, D. Wu, B. Ren, X. Xu and Z. Tian, Chem. Commun., 2012, 48, 4962 DOI: 10.1039/C2CC31441J

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