Study of (Al2O3)n(O-x) clusters with n <= 16 and x=0, 1, 2 from first principles calculations

Autor(en): Fernandez, EM
Borstel, G
Soler, JM
Balbas, LC
Stichwörter: AB-INITIO; ALUMINA SURFACES; GAMMA; Optics; PHOTOELECTRON; Physics; Physics, Atomic, Molecular & Chemical; PSEUDOPOTENTIALS; WATER
Erscheinungsdatum: 2003
Herausgeber: SPRINGER
Enthalten in: EUROPEAN PHYSICAL JOURNAL D
Band: 24
Ausgabe: 1-3
Startseite: 245
Seitenende: 248
Zusammenfassung: 
The ionic and electronic structure of (Al2O3)(n)(O-x) clusters with n less than or equal to 16 and x = 0, 1, 2 is studied 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, ``disordered'' versus ``ordered'' structures, etc.) and the electronic properties (binding energies, Homo-Lumo gap and dipole moments) are discussed. For most of the oxidized clusters studied here we find that the Homo-Lumo gap and the magnitude of dipole moment of isomeric species can vary drastically.
Beschreibung: 
11th International Symposium on Small Particles and Inorganic Clusters (ISSPIC 11), STRASBOURG, FRANCE, SEP 09-13, 2002
ISSN: 14346060
DOI: 10.1140/epjd/e2003-00151-4

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