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

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.
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https://hal-univ-bourgogne.archives-ouvertes.fr/hal-01561684
Contributeur : Icmub - Université de Bourgogne <>
Soumis le : jeudi 13 juillet 2017 - 11:09:27
Dernière modification le : vendredi 9 novembre 2018 - 18:48:01

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Stephan N. Steinmann, Paul Fleurat-Lessard, Andreas W. Götz, Carine Michel, Rodrigo Ferreira de Morais, et al.. Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”. Journal of Computational Chemistry, Wiley, 2017, 〈http://onlinelibrary.wiley.com/doi/10.1002/jcc.24861/full〉. 〈10.1002/jcc.24861〉. 〈hal-01561684〉

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