Abstract
Ab initio self-consistent field calculations are made of the electronic properties of F − and O 2− anions in face, edge and corner surface sites of LiF and MgO. The small effects of coordination change on electron densities, multipole moments, polarisabilities and dispersion coefficients are rationalised in terms of competition between the anisotropic electrostatic and overlap interactions. Relaxation and rumpling of the ideal surface produce small reductions in polarisability of the oxide ion. Consequences for physisorption potentials and shell models of surfaces are discussed.
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