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dc.contributor.advisorÇıracı, Salimen_US
dc.contributor.authorKılıç, Çetinen_US
dc.date.accessioned2016-01-08T20:20:38Z
dc.date.available2016-01-08T20:20:38Z
dc.date.issued2000
dc.identifier.urihttp://hdl.handle.net/11693/18585
dc.descriptionAnkara : Department of Physics and the Institute of Engineering and Science of Bilkent Univ., 2000.en_US
dc.descriptionThesis (Ph.D.) -- Bilkent University, 2000.en_US
dc.descriptionIncludes bibliographical references leaves 100-109en_US
dc.description.abstractIn this thesis, some carbon-based materials in nano scale have been investigated by using first-principles methods as well as transferable tight-binding and empirical potential models. The focus of interest has been in the cubane molecule among cage-like structures and in the carbon nanotubes among graphite-related materials. The first-principles calculations predict that cubane-like structures can exist for other group IV elements such as Si and Ge. The energetics and dynamics of such molecules has been studied. By performing quantum molecular dynamics simulations at high temperature a deformation path from cubane to cyclooctatetraene has been established. For solid cubane the structural and electronic properties and doping by alkali metal atoms have been studied. In the study of carbon nanotubes under pressure some new carbon forms due to covalent bonding between the neighboring tubes has been identified. It has been shown that the electronic structure of single wall carbon nanotubes is affected by radial deformations. For example, some zigzag nanotubes have been found to experience semiconductor-to-metal transition as a result of compression. Exploiting this property, it has been shown that variable and reversible quantum structures can be realized on a single carbon nanotube. Finally, other quantum structures which can lead to novel nano-scale molecular devices have been proposed.en_US
dc.description.statementofresponsibilityKılıç, Çetinen_US
dc.format.extentvi, 110 leavesen_US
dc.language.isoEnglishen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCubane moleculeen_US
dc.subjectSolid cubaneen_US
dc.subjectCarbon nanotubesen_US
dc.subjectQuantum molecular dynamicsen_US
dc.subjectElectronic structure calculationsen_US
dc.subject.lccQD462.6.S25 K55 2000en_US
dc.subject.lcshQuantum chemistry.en_US
dc.subject.lcshMolecular dynamics.en_US
dc.titleStructural and electronic properties of carbon-based materialsen_US
dc.typeThesisen_US
dc.departmentDepartment of Physicsen_US
dc.publisherBilkent Universityen_US
dc.description.degreePh.D.en_US


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