First-principles investigation of graphitic nanostructures

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buir.advisorGülseren, Oğuz
dc.contributor.authorŞen, Hüseyin Şener
dc.date.accessioned2016-01-08T20:02:26Z
dc.date.available2016-01-08T20:02:26Z
dc.date.issued2013
dc.departmentDepartment of Physicsen_US
dc.descriptionAnkara : The Department of Physics and the Graduate School of Engineering and Science of Bilkent University, 2013.en_US
dc.descriptionThesis (Ph. D.) -- Bilkent University, 2013.en_US
dc.descriptionIncludes bibliographical references leaves 103-120.en_US
dc.description.abstractIn this thesis, first-principles investigations of several graphene related nanosystems based on density functional theory are presented. First, the electronic structure of several graphene nano-ribbons both in 1D and 0D (up to systems with more than 1000 atoms) including all types (armchair, zigzag and chiral) are discussed using tight binding calculations. We observed that the band gap of the ribbons depend both on the length of the ribbon and the angle of chirality. Second, the effect of phosphorus and sulfur during the growth of carbon nanotubes is investigated from ab-initio density functional theory based calculations. To this end, we present the binding chemistry of phosphorus and sulfur atoms on graphene with and without vacancies and kink like defect structures. Consequently, the difference between the bindings of these two atoms is discussed in order to understand the reason behind their effects on the growth mechanism. The details of the phosphorus or sulfur binding are important in order to understand the occurrence of Y-junctions and kinks in carbon nanotubes as well. Third, we focus on the interaction of bilayer graphite and multi-walled carbon nanotubes with the Li atom since these materials are prime candidates for the electrodes for battery applications. The need for rechargeable batteries with high capacity increased enormously by the invention of electronic devices like cell phones or MP3 players. Hence, there is a huge effort to develop and improve Li-ion batteries. Therefore, we have investigated interaction of Li with graphene and Li intercalation to bilayer graphene and multi-walled carbon nanotubes from planewave pseudo potential calculations. Finally, super-periodic graphitic structures observed through scanning tunnelling microscope are described and investigated from density functional calculations. The difference between the observed and actual periodicity and the occurrence of the so-called Moire patterns are explained in terms of geometrical calculations and the charge density of these systems.en_US
dc.description.degreePh.D.en_US
dc.description.statementofresponsibilityŞen, Hüseyin Şeneren_US
dc.format.extentxix, 127 leaves, illustrations, graphicsen_US
dc.identifier.urihttp://hdl.handle.net/11693/16888
dc.language.isoEnglishen_US
dc.publisherBilkent Universityen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectGrapheneen_US
dc.subjectnano-ribbonen_US
dc.subjecttight bindingen_US
dc.subjectelectronic structureen_US
dc.subjectband gapen_US
dc.subjectAGNRen_US
dc.subjectZGNRen_US
dc.subjectCGNRen_US
dc.subjectquantum confinementen_US
dc.subjectphosphorus and sulfur chemistryen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectVASPen_US
dc.subjectlithium intercalationen_US
dc.subjectbatteryen_US
dc.subjectMoire patternen_US
dc.subjectactual periodicityen_US
dc.subjectcharge densityen_US
dc.subjectdensity of statesen_US
dc.subject.lccTA418.9.N35 S451 2013en_US
dc.subject.lcshNanostructured materials--Magnetic properties.en_US
dc.subject.lcshNanostructured materials--Electric properties.en_US
dc.subject.lcshGraphite.en_US
dc.titleFirst-principles investigation of graphitic nanostructuresen_US
dc.typeThesisen_US

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