eprintid: 69407
rev_number: 41
eprint_status: archive
userid: 608
dir: disk0/00/06/94/07
datestamp: 2010-10-17 01:54:40
lastmod: 2021-09-26 22:46:53
status_changed: 2010-10-17 01:54:40
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Li, B
creators_name: Michaelides, A
creators_name: Scheffler, M
title: "Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces
ispublished: pub
divisions: UCL
divisions: B04
divisions: C06
divisions: F60
keywords: DENSITY, FILMS, WATER, NACL
note: © 2006 The American Physical Society
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.
date: 2006-07-28
publisher: AMERICAN PHYSICAL SOC
official_url: http://dx.doi.org/10.1103/PhysRevLett.97.046802
vfaculties: VMPS
oa_status: green
language: eng
primo: open
primo_central: open_green
article_type_text: Article
verified: verified_batch
elements_source: Web of Science
elements_id: 110050
doi: 10.1103/PhysRevLett.97.046802
language_elements: EN
lyricists_name: Michaelides, Angelos
lyricists_id: AMICH30
full_text_status: public
publication: PHYS REV LETT
volume: 97
number: 4
article_number: 046802
issn: 0031-9007
citation:        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 <https://doi.org/10.1103/PhysRevLett.97.046802>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/69407/1/69407.pdf