Interaction of Water with Metal Surfaces
Abstract
A new class of potential suitable for modeling the adsorption of water on different metal sites is described. The new potentials are simple in form and convenient for use in computer simulations. In their real space form they comprise three parts: a pair-wise sum of spatial anisotropic 12-6 potentials, a pair-wise-sum of isotopic short range potentials, and an image potential. Two modifications of the potential are developed. In the first, the anisotropic potential acts only on the oxygen atom and not on the protons. In the second, the potential acts on all the atoms of the water molecule. In practical calculations it is convenient to transform the potential to a reciprocal space form in the manner described by Steele.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 18, 1994
- Accession Number
- ADA276260
Entities
People
- Michael R. Philpott
- Sheng-bai Zhu
Organizations
- International Business Machines Corporation (Armonk, NY)