"Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfaces |
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Authors: | Li Bo Michaelides Angelos Scheffler Matthias |
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Institution: | Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany. |
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Abstract: | Density-functional theory and second order M?ller-Plesset perturbation theory calculations indicate that halogen atoms bond preferentially to halide substrate atoms on a series of alkali halide surfaces, rather than to the alkali atoms as might be anticipated. An analysis of the electronic structures in each system reveals that this novel adsorption mode is stabilized by the formation of textbook two-center three-electron covalent bonds. The implications of these findings to, for example, nanostructure crystal growth, are briefly discussed. |
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