An Ab Initio quantum chemical study of cyclic carbon clusters carbon-8 and carbon-10 and their dianionic forms encapsulating a platinum atom

dc.contributor.advisorErmler, Walter C.
dc.contributor.authorDee, Douglas Martin
dc.contributor.committeeMemberCoskuner-Weber, Orkid
dc.contributor.committeeMemberBach, Stephan
dc.date.accessioned2024-02-09T20:49:44Z
dc.date.available2024-02-09T20:49:44Z
dc.date.issued2012
dc.descriptionThis item is available only to currently enrolled UTSA students, faculty or staff. To download, navigate to Log In in the top right-hand corner of this screen, then select Log in with my UTSA ID.
dc.description.abstractAb Initio quantum mechanical computations at the configuration interaction (CI) level including single and double excitations are performed on C<sub>8</sub>, C<sub>10</sub>, Pt@C<sub>8</sub> and Pt@C<sub>10</sub> both neutral and ionic forms. This work reports the effect of Pt encapsulation in these clusters, in terms of binding affinities and geometries. The Pt@C<sub>8</sub> and Pt@C<sub>10</sub> clusters have binding affinities of 5900 kJ/mol and 7900 kJ/mol, respectively. Pt encapsulation only occurs for dianionic carbon clusters.
dc.description.departmentChemistry
dc.format.extent66 pages
dc.format.mimetypeapplication/pdf
dc.identifier.isbn9781267842671
dc.identifier.urihttps://hdl.handle.net/20.500.12588/3374
dc.languageen
dc.subjectCarbon
dc.subjectChemical
dc.subjectCluster
dc.subjectQuantum
dc.subject.classificationChemistry
dc.subject.classificationPhysical chemistry
dc.subject.classificationInorganic chemistry
dc.titleAn Ab Initio quantum chemical study of cyclic carbon clusters carbon-8 and carbon-10 and their dianionic forms encapsulating a platinum atom
dc.typeThesis
dc.type.dcmiText
dcterms.accessRightspq_closed
thesis.degree.departmentChemistry
thesis.degree.grantorUniversity of Texas at San Antonio
thesis.degree.levelMasters
thesis.degree.nameMaster of Science

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