Atomic and electronic structure of carbon strings

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buir.contributor.authorÇıracı, Salim
buir.contributor.authorDurgun, Engin
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage3836en_US
dc.citation.issueNumber25en_US
dc.citation.spage3823en_US
dc.citation.volumeNumber17en_US
dc.contributor.authorTongay, S.en_US
dc.contributor.authorDag, S.en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorSenger, R. T.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:23:06Z
dc.date.available2016-02-08T10:23:06Z
dc.date.issued2005en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThis paper presents an extensive study of various string and tubular structures formed by carbon atomic chains. Our study is based on first-principles pseudopotential plane wave and finite-temperature ab initio molecular dynamics calculations. Infinite- and finite-length carbon chains exhibit unusual mechanical and electronic properties such as large cohesive energy, axial strength, high conductance, and overall structural stability even at high temperatures. They are suitable for structural and chemical functionalizations. Owing to their flexibility and reactivity they can form linear chain, ring, helix, two-dimensional rectangular and honeycomb grids, three-dimensional cubic networks, and tubular structures. Metal-semiconductor heterostructures and various quantum structures, such as multiple quantum wells and double-barrier resonant tunnelling structures, can be formed from the junctions of metallic carbon and semiconducting BN linear chains. Analysis of atomic and electronic structures of these periodic, finite, and doped structures reveals fundamentally and technologically interesting features, such as structural instabilities and chiral currents. The double covalent bonding of carbon atoms depicted through self-consistent charge density analysis underlies the chemical, mechanical, and electronic properties.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:23:06Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2005en
dc.identifier.doi10.1088/0953-8984/17/25/009en_US
dc.identifier.issn0953-8984
dc.identifier.urihttp://hdl.handle.net/11693/24033
dc.language.isoEnglishen_US
dc.publisherIOP Publishing Ltd.en_US
dc.relation.isversionofhttp://dx.doi.org/10.1088/0953-8984/17/25/009en_US
dc.source.titleJournal of Physics Condensed Matteren_US
dc.subjectBinding energyen_US
dc.subjectCarbonen_US
dc.subjectElectric conductanceen_US
dc.subjectElectronic structureen_US
dc.subjectGround stateen_US
dc.subjectHeterojunctionsen_US
dc.subjectNanostructured materialsen_US
dc.subjectOptimizationen_US
dc.subjectPolarizationen_US
dc.subjectQuantum theoryen_US
dc.subjectResonanceen_US
dc.subjectCharge densityen_US
dc.subjectLinear chainsen_US
dc.subjectMetal-semiconductor heterostructuresen_US
dc.subjectQuantum structuresen_US
dc.subjectAtomic physicsen_US
dc.titleAtomic and electronic structure of carbon stringsen_US
dc.typeArticleen_US

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