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dc.contributor.authorGruber, Mathis
dc.contributor.authorHeimel, Georg
dc.contributor.authorRomaner, Lorenz
dc.contributor.authorBrédas, Jean-Luc
dc.contributor.authorZojer, Egbert
dc.date.accessioned2013-01-08T15:48:12Z
dc.date.available2013-01-08T15:48:12Z
dc.date.issued2008-04
dc.identifier.citationGruber, Mathis; Heimel, Georg; Romaner, Lorenz; Bredas, Jean-Luc and Zojer, Egbert, "First-principles study of the geometric and electronic structure of Au-13 clusters: Importance of the prism motif," Physical Review B , 77, 16, 165411 (April 2008).en_US
dc.identifier.issn1098-0121 (print)
dc.identifier.issn1550-235X (online)
dc.identifier.urihttp://hdl.handle.net/1853/45705
dc.description© 2008 The American Physical Societyen_US
dc.descriptionThe electronic version of this article is the complete one and can be found online at: http://link.aps.org/doi/10.1103/PhysRevB.77.165411
dc.descriptionDOI: 10.1103/PhysRevB.77.165411
dc.description.abstractThe geometric structure, symmetry, and spin of Au13 clusters are investigated in the framework of densityfunctional theory, with particular attention paid to the correlation among these properties. Several computational approaches are carefully tested on previously proposed cluster configurations. Complications and possible pitfalls in electronic-structure calculations on these systems are highlighted. Using molecular dynamics with quantum mechanically calculated forces, a set of favored high binding energy geometric structures, where a trigonal prism acts as the central building block, is discussed.en_US
dc.language.isoen_USen_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectClustersen_US
dc.subjectComputer simulationen_US
dc.subjectConfigurationen_US
dc.subjectElectronic structureen_US
dc.subjectStructural modelingen_US
dc.titleFirst-principles study of the geometric and electronic structure of Au₁₃ clusters: Importance of the prism motifen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.contributor.corporatenameTechnische Universität Grazen_US
dc.publisher.originalAmerican Physical Society
dc.identifier.doi10.1103/PhysRevB.77.165411
dc.embargo.termsnullen_US


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