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dc.creatorMiller, Thomas Fen_US
dc.date.accessioned2013-02-22T20:41:19Z
dc.date.available2013-02-22T20:41:19Z
dc.date.created1999en_US
dc.date.issued2013-02-22
dc.identifier.urihttp://hdl.handle.net/1969.1/ETD-TAMU-1999-Fellows-Thesis-M558en_US
dc.descriptionDue to the character of the original source materials and the nature of batch digitization, quality control issues may be present in this document. Please report any quality issues you encounter to digital@library.tamu.edu, referencing the URI of the item.en_US
dc.descriptionIncludes bibliographical references (leaves 41-44).en_US
dc.description.abstractDensity functional calculations with the B3-LYP functional were used to optimize the platinum-carbon cationic clusters, PtCx+, 1=x=16, in both the doublet and quartet states of the linear, fan, open-ring, closed ring, and one-carbon ring geometries. Trends in stability, Pt+-Cx binding energy, doublet-quartet excitation energy, and Pt-C bond lengths were investigated. Explanations for these patterns are provided in terms of orbital interactions and changes imposed on the carbon-chain by the metal atom. In accord with the previously studied palladium-carbon cations, the PtCx+ clusters favored a linear geometry for 3=x=9. For larger clusters, the open-ring (Pt inserted in Cx ring) and closed ring (Pt bound to two atoms of closed Cx ring) families exhibit the lowest energy structures. The stability and the nature of the Pt-C bonding in both the closed ring and one-carbon ring (Pt bound to one atom of closed Cx ring) PtCx+ structures depend greatly on the aromaticity of the corresponding Cx ring. However, unlike their palladium counterparts, the closed-ring platinum clusters were found invariably to be more stable than the respective one-carbon species. The stability of forming two Pt-C s bonds is due to relatively lower energy sd hybrid orbitals from the platinum cation.en_US
dc.format.mediumelectronicen_US
dc.format.mimetypeapplication/pdfen_US
dc.language.isoen_USen_US
dc.publisherTexas A&M Universityen_US
dc.rightsThis thesis was part of a retrospective digitization project authorized by the Texas A&M University Libraries in 2008. Copyright remains vested with the author(s). It is the user's responsibility to secure permission from the copyright holder(s) for re-use of the work beyond the provision of Fair Use.en_US
dc.subjectchemistry.en_US
dc.subjectMajor chemistry.en_US
dc.titleStructural and bonding trends in platinum-carbon clustersen_US
thesis.degree.departmentchemistryen_US
thesis.degree.disciplinechemistryen_US
thesis.degree.nameFellows Thesisen_US
thesis.degree.levelUndergraduateen_US
dc.type.genrethesisen_US
dc.type.materialtexten_US
dc.format.digitalOriginreformatted digitalen_US


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