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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

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Volume 232, Issue 9-11


Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study

Gianluca Fazio
  • Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Milano, Italy
  • Theoretische Chemie, Technische Universität Dresden, 01062 Dresden, Germany
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Gotthard Seifert
  • Theoretische Chemie, Technische Universität Dresden, 01062 Dresden, Germany
  • Materials for Energy Research Group, University of the Witwatersrand, Johannesburg, South Africa
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Mathias Rapacioli
  • Laboratoire de Chimie et Physique Quantiques (LCPQ/IRSAMC), Université de Toulouse and CNRS, 118 Route de Narbonne, 31062 Toulouse, France
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Nathalie Tarrat / Jan-Ole Joswig
Published Online: 2018-03-02 | DOI: https://doi.org/10.1515/zpch-2018-1136


A gold/water interface has been investigated with the DFT-based self-consistent-charge density-functional tight-binding (SCC-DFTB) method using a cluster model. Born–Oppenheimer molecular-dynamics simulations for mono-, bi-, and trilayers of water on the surface of a Au55 cluster have been computed. We have demonstrated the applicability of this method to the study of the structural and dynamical properties of the gold/water-multilayer interface. The results of the simulations clearly show the charge-dependent orientation and the corresponding polarization of the water sphere around the gold cluster. However, it was also shown that this polarization is restricted almost only to the first solvation shell. This illustrates the rather short-range screening behavior of water. The present study builds the basis for further investigations of metal/electrolyte interfaces on a reliable atomistic level, avoiding the problems of spurious artifacts in models using periodic boundary conditions.

Keywords: DFTB; electrochemistry; gold electrode; metal/water interface; molecular dynamics

Dedicated to:

Prof. Alexander Eychmüller on the occasion of his 60th birthday.


About the article

Received: 2018-01-30

Accepted: 2018-02-07

Published Online: 2018-03-02

Published in Print: 2018-08-28

Citation Information: Zeitschrift für Physikalische Chemie, Volume 232, Issue 9-11, Pages 1583–1592, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2018-1136.

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Nadja C. Bigall and Nikolai Gaponik
Zeitschrift für Physikalische Chemie, 2018, Volume 232, Number 9-11, Page 1263

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