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

DC FieldValueLanguage
dc.contributor.authorFernandez, EM
dc.contributor.authorBalbas, LC
dc.contributor.authorBorstel, G
dc.contributor.authorSoler, JM
dc.date.accessioned2021-12-23T16:19:39Z-
dc.date.available2021-12-23T16:19:39Z-
dc.date.issued2003
dc.identifier.issn00406090
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/13247-
dc.descriptionSymposium on Growth and Evolution of Ultra Thin Films held at the 2000 European-Materials-Research-Society Spring Meeting, STRASBOURG, FRANCE, JUN 18-21, 2000
dc.description.abstractWe 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.
dc.language.isoen
dc.publisherELSEVIER SCIENCE SA
dc.relation.ispartofTHIN SOLID FILMS
dc.subjectABSTRACTION
dc.subjectadsorption
dc.subjectalumina clusters
dc.subjectALUMINA SURFACES
dc.subjectGAMMA
dc.subjectMaterials Science
dc.subjectMaterials Science, Coatings & Films
dc.subjectMaterials Science, Multidisciplinary
dc.subjectmetal oxides
dc.subjectMOLECULAR-DYNAMICS
dc.subjectNANOCLUSTERS
dc.subjectPHOTOELECTRON
dc.subjectPhysics
dc.subjectPhysics, Applied
dc.subjectPhysics, Condensed Matter
dc.subjectPSEUDOPOTENTIALS
dc.subjectWATER
dc.titleFirst principles calculation of the geometric and electronic structure of (Al2O3)(n)(O-x) clusters with n < 15 and x=0, 1, 2
dc.typeconference paper
dc.identifier.doi10.1016/S0040-6090(02)01264-6
dc.identifier.isiISI:000182500500042
dc.description.volume428
dc.description.issue1-2
dc.description.startpage206
dc.description.endpage210
dc.contributor.orcid0000-0003-1046-7221
dc.contributor.orcid0000-0003-2085-0478
dc.contributor.orcid0000-0001-8756-0489
dc.contributor.researcheridB-6253-2008
dc.contributor.researcheridA-4630-2009
dc.contributor.researcheridO-7902-2014
dc.publisher.placePO BOX 564, 1001 LAUSANNE, SWITZERLAND
dcterms.isPartOf.abbreviationThin Solid Films
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