We report self-consistent, geometry-optimized, total electronic energy calculations for a K overlayer on a Si(001)-(2×{}1) surface. Our theory for metallization of the overlayer and dimensionality of collective excitations is different from previous suggestions and can successfully account for the experimental findings about this system. The metal-insulator transition is proposed to have its origin in active dangling bonds and not in the conventional Mott transition. We find a strong ionic type of binding between the overlayer and the substrate.
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Çiraci et al. (1986) studied this question.
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