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, Stephan N;
- Fleurat-Lessard, Paul;
- Götz, Andreas W;
- Michel, Carine;
- Ferreira de Morais, Rodrigo;
- Sautet, Philippe
- et al.
Published Web Locationhttps://doi.org/10.1002/jcc.24861
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.