Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”

Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”
Rodrigo Ferreira de Morais, Paul Fleurat-Lessard, Stephan N. Steinmann, Andreas W. Götz, Philippe Sautet, Carine Michel
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. We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that their model is qualitatively wrong for the electrostatic interaction of a water molecule with a metallic surface. Our results suggest that a simple symmetrization of their model might considerably improve the physical soundness, which also reduces the magnitude of the electrostatic interaction that is predicted by the model.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24861

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