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

Song-Yuan Ding; Bi-Ju Liu; Qing-Ning Jiang; De-Yin Wu; Bin Ren; Xin Xu; Zhong-Qun Tian

doi:10.1039/C2CC31441J

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

Song-Yuan Ding,^a^b Bi-Ju Liu,^a Qing-Ning Jiang,^a De-Yin Wu,^a Bin Ren,^a Xin Xu^a 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.

Supplementary files

Publication details

The article was received on 27 Feb 2012, accepted on 20 Mar 2012 and first published on 20 Mar 2012

Article type: Communication

DOI: 10.1039/C2CC31441J

Citation: 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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Chemical Communications

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

Abstract

Supplementary files

Publication details

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

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