First principles calculation of the geometric and electronic structure of (Al2O3)(n)(O-x) clusters with n < 15 and x=0, 1, 2

Autor(en): Fernandez, EM
Balbas, LC
Borstel, G
Soler, JM
Stichwörter: ABSTRACTION; adsorption; alumina clusters; ALUMINA SURFACES; GAMMA; Materials Science; Materials Science, Coatings & Films; Materials Science, Multidisciplinary; metal oxides; MOLECULAR-DYNAMICS; NANOCLUSTERS; PHOTOELECTRON; Physics; Physics, Applied; Physics, Condensed Matter; PSEUDOPOTENTIALS; WATER
Erscheinungsdatum: 2003
Enthalten in: THIN SOLID FILMS
Band: 428
Ausgabe: 1-2
Startseite: 206
Seitenende: 210
We have studied the geometrical and electronic structure of (Al2O3)(n) (O-x) clusters with n < 15 and x=0, 1, 2 by means of first principles density functional calculations, norm-conserving pseudopotentials and a numerical atomic basis set. The equilibrium geometries have been determined by total energy minimization, starting with several initial geometries for each cluster size. The trends obtained for the atomic arrangements (structural isomers, coordination numbers, `amorphous' vs. `ordered' structures, etc.) and the electronic properties (binding energies, HOMO-LUMO gap, density of levels, dipole moments and Mulliken population charges) are discussed. The effect of atomic and molecular oxygen adsorption on these properties is studied. (C) 2002 Elsevier Science B.V. All rights reserved.
Symposium on Growth and Evolution of Ultra Thin Films held at the 2000 European-Materials-Research-Society Spring Meeting, STRASBOURG, FRANCE, JUN 18-21, 2000
ISSN: 00406090
DOI: 10.1016/S0040-6090(02)01264-6

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