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

Summary: ``Textbook'' Adsorption at ``Nontextbook'' Adsorption Sites:
Halogen Atoms on Alkali Halide Surfaces
Bo Li, Angelos Michaelides,* and Matthias Scheffler
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
(Received 9 March 2006; published 27 July 2006)
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 three-
electron covalent bonds. The implications of these findings to, for example, nanostructure crystal growth,
are briefly discussed.
DOI: 10.1103/PhysRevLett.97.046802 PACS numbers: 73.20.At, 71.15.Mb, 73.61.Ng
Alkali halides are classic wide band gap insulating
materials. They have long been studied as model systems
to better understand basic notions in solid state physics [1]
and because of their important optical properties [2]. In
recent years there has been increased interest in the surface
properties of alkali halides due to their potential role in
emerging nanoscale technologies [3,4] and because of their
importance to environmental chemistries such as ozone


Source: Alavi, Ali - Department of Chemistry, University of Cambridge


Collections: Chemistry