Pentagonal nanowires: a first-principles study of the atomic and electronic structure

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage235433-7en_US
dc.citation.issueNumber23en_US
dc.citation.spage235433-1en_US
dc.citation.volumeNumber65en_US
dc.contributor.authorSen, P.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorYildirim, T.en_US
dc.contributor.authorBatra, I. P.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2019-02-05T10:57:41Z
dc.date.available2019-02-05T10:57:41Z
dc.date.issued2002en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractWe performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements, such as alkali, simple, transition, and noble metals and inert gas atoms, have a stable structure made from staggered pentagons with a linear chain perpendicular to the planes of the pentagons and passing through their centers. This structure exhibits bond angles close to those in the icosahedral structure. However, silicon is found to be energetically more favorable in the eclipsed pentagonal structure. These quasi-one-dimensional pentagonal nanowires have higher cohesive energies than many other one-dimensional structures and hence may be realized experimentally. The effects of magnetic state are examined by spin-polarized calculations. The origin of the stability is discussed by examining optimized structural parameters, charge density and electronic band structure, and by using analysis based on the empirical Lennard-Jones-type interaction. Electronic band structure of pentagonal wires of different elements are discussed and their effects on quantum ballistic conductance are mentioned. It is found that the pentagonal wire of silicon exhibits metallic band structure.en_US
dc.description.provenanceSubmitted by Mustafa Er (mer@bilkent.edu.tr) on 2019-02-05T10:57:41Z No. of bitstreams: 1 Pentagonal nanowires a first - principles study of the atomic and electronic structure.pdf: 247668 bytes, checksum: b3d357d6a7584e33b3cedd2a9f978292 (MD5)en
dc.description.provenanceMade available in DSpace on 2019-02-05T10:57:41Z (GMT). No. of bitstreams: 1 Pentagonal nanowires a first - principles study of the atomic and electronic structure.pdf: 247668 bytes, checksum: b3d357d6a7584e33b3cedd2a9f978292 (MD5) Previous issue date: 2002en
dc.identifier.doi10.1103/PhysRevB.65.235433en_US
dc.identifier.eissn1550-235X
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/48872
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://www.dx.doi.org/10.1103/PhysRevB.65.235433en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.subjectPhysicsen_US
dc.titlePentagonal nanowires: a first-principles study of the atomic and electronic structureen_US
dc.typeArticleen_US

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