Issue 41, 2012
From the journal:

Chemical Communications

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

Song-Yuan Ding,ab   Bi-Ju Liu,a   Qing-Ning Jiang,a   De-Yin Wu,a   Bin Ren,a   Xin Xua  and  Zhong-Qun Tian*a  

* Corresponding authors

a State Key Laboratory of Physical Chemistry of Solid Surfaces, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China
E-mail: zqtian@xmu.edu.cn
Fax: +86-592-2181906
Tel: +86-592-2186979

b Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands

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

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Article information

DOI
https://doi.org/10.1039/C2CC31441J
Article type
Communication
Submitted
27 Feb 2012
Accepted
20 Mar 2012
First published
20 Mar 2012

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

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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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