"Textbook" Adsorption at "Nontextbook" Adsorption Sites: Halogen Atoms on Alkali Halide Surfaces

Bo Li, Angelos Michaelides, Matthias Scheffler
2006 Physical Review Letters  
Density-functional theory and second order Møller-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 threeelectron covalent bonds. The implications of these findings to, for example,
more » ... for example, nanostructure crystal growth, are briefly discussed.
doi:10.1103/physrevlett.97.046802 pmid:16907605 fatcat:dljwhk5mcnaafhzwgvyjifgtme