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dc.contributor.authorThompson, Scott J.
dc.date.accessioned2014-03-04T02:35:12Z
dc.date.available2014-03-04T02:35:12Z
dc.date.issued2007-05
dc.identifier.otherthompson_scott_j_200705_phd
dc.identifier.urihttp://purl.galileo.usg.edu/uga_etd/thompson_scott_j_200705_phd
dc.identifier.urihttp://hdl.handle.net/10724/24007
dc.description.abstractTiO2 has a wide variety of industrial applications and has received significant attention from the experimental and theoretical communities. Using ab-initio Density Functional Theory calculations to study the (110) surface of TiO2, my research has resulted in a substantial increase in knowledge for this important material. Specifically, investigations were conducted on (1) the structural properties of the (110) surface, (2) interactions between bridging O vacancies, and (3) the adsorption of Cu atoms and nanoclusters. In this work, a compelling case is presented to describe the structure of TiO2 and similar systems in terms of bond lengths and angles. Additionally, the wide variety of experimentally observed bridging O vacancy arrangements are explained using a vacancy interaction model. Furthermore, Monte Carlo simulations of this model lead to first ever predictions of specific ordered vacancy phases for this system. Finally, studies involving Cu adsorption on the stoichiometric and reduced TiO2 surfaces provide insight into the diffusion of Cu atoms and their growth into nanoclusters and islands.
dc.languageeng
dc.publisheruga
dc.rightspublic
dc.subjectTiO2
dc.subjectCu Nanoclusters
dc.subjectO Vacancy
dc.subjectDFT
dc.subjectMonte Carlo
dc.titleStructural characteristics, vacancy arrangements, and copper clustering on the TiO2(110) surface
dc.title.alternativea first-principles theoretical study
dc.typeDissertation
dc.description.degreePhD
dc.description.departmentPhysics and Astronomy
dc.description.majorPhysics
dc.description.advisorSteven P. Lewis
dc.description.committeeSteven P. Lewis
dc.description.committeeWilliam M. Dennis
dc.description.committeeDavid P. Landau


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