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Article
Pairwise additive model for the He-MgO(100) interaction
Journal of Physical Chemistry A (2011)
  • B. A. Johnson
  • R. J. Hinde
Abstract

We develop a model, based on pairwise additive He-Mg and He-O interactions, for the potential energy of He adsorbates above a rigid MgO(100) surface. The attractive long-range He-Mg and He-O interactions are assumed to have the form C6/r6, with the C6 coefficients determined from atomic data within the context of the Slater-Kirkwood approximation. The repulsive short-range He-Mg and He-O interactions are assumed to have the form Cp/rp, with the exponent p and the Cp coefficients taken as adjustable parameters. We find that for p=9, the Cp coefficients can be chosen so that the laterally-averaged He-MgO(100) pairwise additive interaction supports low-lying selective adsorption states, some of whose energies agree very well with the states' apparent energies inferred from experimental measurements. However, for realistic values of the adjustable parameters that define our model, the lateral corrugation of the model pairwise additive He-MgO(100) potential energy surface far exceeds the corrugation that has been inferred both from experimental measurements and from density functional calculations of the short-range He-MgO(100) interaction.

Publication Date
2011
Citation Information
B. A. Johnson and R. J. Hinde. "Pairwise additive model for the He-MgO(100) interaction" Journal of Physical Chemistry A Vol. 115 (2011)
Available at: http://works.bepress.com/robert_hinde/15/