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

DC FieldValueLanguage
dc.contributor.authorFernandez, EM
dc.contributor.authorBorstel, G
dc.contributor.authorSoler, JM
dc.contributor.authorBalbas, LC
dc.date.accessioned2021-12-23T16:16:27Z-
dc.date.available2021-12-23T16:16:27Z-
dc.date.issued2003
dc.identifier.issn14346060
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/11884-
dc.description11th International Symposium on Small Particles and Inorganic Clusters (ISSPIC 11), STRASBOURG, FRANCE, SEP 09-13, 2002
dc.description.abstractThe 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.
dc.language.isoen
dc.publisherSPRINGER
dc.relation.ispartofEUROPEAN PHYSICAL JOURNAL D
dc.subjectAB-INITIO
dc.subjectALUMINA SURFACES
dc.subjectGAMMA
dc.subjectOptics
dc.subjectPHOTOELECTRON
dc.subjectPhysics
dc.subjectPhysics, Atomic, Molecular & Chemical
dc.subjectPSEUDOPOTENTIALS
dc.subjectWATER
dc.titleStudy of (Al2O3)n(O-x) clusters with n <= 16 and x=0, 1, 2 from first principles calculations
dc.typeconference paper
dc.identifier.doi10.1140/epjd/e2003-00151-4
dc.identifier.isiISI:000184687800056
dc.description.volume24
dc.description.issue1-3
dc.description.startpage245
dc.description.endpage248
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.researcheridO-7902-2014
dc.contributor.researcheridA-4630-2009
dc.identifier.eissn14346079
dc.publisher.placeONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES
dcterms.isPartOf.abbreviationEur. Phys. J. D
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