Li, B;
Michaelides, A;
Scheffler, M;
(2006)
"Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces.
PHYS REV LETT
, 97
(4)
, Article 046802. 10.1103/PhysRevLett.97.046802.
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Abstract
Density-functional theory and second order Moller-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.
| Type: | Article |
|---|---|
| Title: | "Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.97.046802 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.97.046802 |
| Language: | English |
| Additional information: | © 2006 The American Physical Society |
| Keywords: | DENSITY, FILMS, WATER, NACL |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/69407 |
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