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dc.contributor.authorDag, S.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorYildirim, T.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:30:26Z
dc.date.available2016-02-08T10:30:26Z
dc.date.issued2003en_US
dc.identifier.issn0163-1829
dc.identifier.urihttp://hdl.handle.net/11693/24509
dc.description.abstractThis paper presents an extensive and systematic analysis of the oxygenation of semiconducting and metallic single-wall carbon nanotubes by using the first principles pseudopotential plane wave method. Our study involves the physisorption of oxygen molecules, chemisorption of oxygen atoms and formation of an oxide, and deals with the equilibrium binding geometry and corresponding electronic energy structure. The binding energies of an oxygen molecule physisorbed at different sites are determined by calculating short and long range interactions. The triplet state of the physisorbed oxygen molecule is energetically favorable, whereas the nonmagnetic (spin paired) state yields a relatively stronger binding energy. An oxygen atom is adsorbed on top of the carbon-carbon bond. The zigzag bonds of the nanotubes are weakened and eventually are replaced by a carbon-oxygen-carbon bridge bond. Chemisorption of atomic oxygen and physisorption of an oxygen molecule modify the electronic energy structure of the bare tube in different ways. For a different coverage and pattern, self-consistent field electronic energy structure calculations using the optimized physisorption geometry corresponding to the triplet ground state result in a small energy gap between unoccupied oxygen levels and the top of the valence band of the semiconducting carbon nanotube. These results invalidate the hole doping of the semiconducting carbon nanotube upon the physisorption of oxygen.en_US
dc.language.isoEnglishen_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.subjectCarbonen_US
dc.subjectArticleen_US
dc.subjectElectric conductivityen_US
dc.subjectElectronicsen_US
dc.subjectEnergy transferen_US
dc.subjectGeometryen_US
dc.subjectNanotechnologyen_US
dc.subjectSemiconductoren_US
dc.subjectStructure analysisen_US
dc.titleOxygenation of carbon nanotubes: Atomic structure, energetics, and electronic structureen_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage165424-1en_US
dc.citation.epage165424-10en_US
dc.citation.volumeNumber67en_US
dc.citation.issueNumber16en_US
dc.publisherAmerican Physical Societyen_US
dc.contributor.bilkentauthorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860en_US


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