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      Atomic and electronic structure of carbon strings

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      Author(s)
      Tongay, S.
      Dag, S.
      Durgun, Engin
      Senger, R. T.
      Çıracı, Salim
      Date
      2005
      Source Title
      Journal of Physics Condensed Matter
      Print ISSN
      0953-8984
      Publisher
      IOP Publishing Ltd.
      Volume
      17
      Issue
      25
      Pages
      3823 - 3836
      Language
      English
      Type
      Article
      Item Usage Stats
      271
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      327
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      Abstract
      This 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.
      Keywords
      Binding energy
      Carbon
      Electric conductance
      Electronic structure
      Ground state
      Heterojunctions
      Nanostructured materials
      Optimization
      Polarization
      Quantum theory
      Resonance
      Charge density
      Linear chains
      Metal-semiconductor heterostructures
      Quantum structures
      Atomic physics
      Permalink
      http://hdl.handle.net/11693/24033
      Published Version (Please cite this version)
      http://dx.doi.org/10.1088/0953-8984/17/25/009
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