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  Structures of adsorbed water layers on MgO: an ab initio study

Lynden-Bell, R. M., Delle Site, L., & Alavi, A. (2002). Structures of adsorbed water layers on MgO: an ab initio study. Surface Science, 496(1-2), L1-L6.

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 Urheber:
Lynden-Bell, R. M., Autor
Delle Site, L.1, Autor           
Alavi, A., Autor
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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Schlagwörter: density functional calculations; chemisorption; surface structure; morphology; roughness; and topography; magnesium oxides; water; dingle crystal surfaces
 Zusammenfassung: A systematic search using an ab initio density-functional method has been carried out for energy minima for a monolayer of water on MgO. Minima were sought in which one third of the water molecules were dissociated, and the observed p(3 x 2) symmetry satisfied. Six such minima were found, three of which are within 300k(B) per water molecule of the lowest energy structure. We also found a structure with a similar energy with (2 x 2) symmetry and half the water molecules dissociated. The structures are stabilised by the donation of three hydrogen bonds to each hydroxide ion. (C) 2001 Elsevier Science B.V. All rights reserved.

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Sprache(n): eng - English
 Datum: 2002-01-01
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Keine Begutachtung
 Identifikatoren: eDoc: 28562
ISI: 000173285900003
 Art des Abschluß: -

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Titel: Surface Science
  Alternativer Titel : Surf. Sci.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: -
Seiten: - Band / Heft: 496 (1-2) Artikelnummer: - Start- / Endseite: L1 - L6 Identifikator: ISSN: 0039-6028