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Computer Modelling of Metal Dissolution in the Presence of Aqueous Electrolyte |
| R. I. Eglitis1;M. R. Philpott2 |
| 1Universität Osnabrück, Fachbereich Physik, D-49069 Osnabrück, Germany
2Department of Materials Science, National University of Singapore, 10 Kent Ridge Crescent, Singapore 119260 |
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| Cite this article: |
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R. I. Eglitis, M. R. Philpott 2002 Chin. Phys. Lett. 19 389-390 |
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Abstract The semi-empirical Hartree-Fock intermediate neglect of differential overlap (INDO) method was used to explore the potential energy surface of adsorbed water molecules and to speculate, using fairly simple cluster models, on the reaction path followed by metal ions leaving the surface. As an example, INDO calculations were used to calculate the potential energy curve for a metal atom leaving the surface and entering into a solvation cage composed of tetrahedral arranged water molecules. The effect of adding a NaCl ion pair to the system with the halide ion above the dissolving atom was also explored.
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| Keywords:
68.43.Fg
71.15.Ap
73.43.Cd
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Published: 01 March 2002
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| PACS: |
68.43.Fg
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(Adsorbate structure (binding sites, geometry))
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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73.43.Cd
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(Theory and modeling)
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