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A density functional study of bare and hydrogenated platinum clusters

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dc.contributor.author Sebetçi, Ali
dc.date.accessioned 2016-04-05T10:45:44Z
dc.date.available 2016-04-05T10:45:44Z
dc.date.issued 2006-12-11
dc.identifier.citation Sebetci, A. (2006). A density functional study of bare and hydrogenated platinum clusters. Chemical Physics, 331(1), 9-18. tr_TR
dc.identifier.issn 0301-0104
dc.identifier.uri http://hdl.handle.net/20.500.12416/831
dc.description.abstract We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters. The minimum-energy structures, binding energies, relative stabilities. vibrational frequencies and the highest occupied and lowest unoccupied molecular-orbital gaps of PtnHm (n = 1-5, m = 0-2) clusters are calculated and compared with previously studied pure platinum and hydrogenated platinum clusters. We investigate any magic behavior in hydrogenated platinum clusters and find that Pt4H2 is snore stable than its neighboring sizes. The lowest energy structure of Pt-4 is found to be a distorted tetrahedron and that of Pt-5 found to be a bridge site capped tetrahedron which is a new global minimum for Pt-5 cluster. The successive addition of H atoms to Pt-n clusters leads to an oscillatory change in the magnetic moment of Pt-3-Pt-5 clusters tr_TR
dc.language.iso eng tr_TR
dc.publisher Elsevier Science tr_TR
dc.rights info:eu-repo/semantics/closedAccess
dc.subject Platinum Clusters tr_TR
dc.subject DFT tr_TR
dc.subject Hydrogenated Platinum Clusters tr_TR
dc.title A density functional study of bare and hydrogenated platinum clusters tr_TR
dc.type article tr_TR
dc.relation.journal Chemical Physics tr_TR
dc.contributor.authorID 20965 tr_TR
dc.identifier.volume 331 tr_TR
dc.identifier.issue 1 tr_TR
dc.identifier.startpage 9 tr_TR
dc.identifier.endpage 18 tr_TR
dc.contributor.department Çankaya Üniversitesi, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümü tr_TR


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