Molecular Mechanics Models for the Image Charge, a Comment on ``Including Image Charge Effects in the Molecular Dynamics Simulations of Molecules on Metal Surfaces''
| Affiliation auteurs | !!!! Error affiliation !!!! |
| Titre | Molecular Mechanics Models for the Image Charge, a Comment on ``Including Image Charge Effects in the Molecular Dynamics Simulations of Molecules on Metal Surfaces'' |
| Type de publication | Journal Article |
| Year of Publication | 2017 |
| Auteurs | Steinmann SN, Fleurat-Lessard P, Gotz AW, Michel C, de Morais RFerreira, Sautet P |
| Journal | JOURNAL OF COMPUTATIONAL CHEMISTRY |
| Volume | 38 |
| Pagination | 2127-2129 |
| Date Published | SEP 15 |
| Type of Article | Letter |
| ISSN | 0192-8651 |
| Mots-clés | adsorption, force field, image charge, metal surface, water |
| Résumé | 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. (C) 2017 Wiley Periodicals, Inc. |
| DOI | 10.1002/jcc.24861 |