Skip to main content
eScholarship
Open Access Publications from the University of California

Molecular Mechanics Models for the Image Charge, a Comment on "Including Image Charge Effects in the Molecular Dynamics Simulations of Molecules on Metal Surfaces"

  • Author(s): Steinmann, SN
  • Fleurat-Lessard, P
  • Gotz, AW
  • Michel, C
  • de Morais, RF
  • Sautet, P
  • et al.

Published Web Location

https://doi.org/10.1002/jcc.24861
Abstract

We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.

Many UC-authored scholarly publications are freely available on this site because of the UC Academic Senate's Open Access Policy. Let us know how this access is important for you.

Main Content
Current View