Properties of boron carbide nanotubes: density-functional-based tight-binding calculations

Title: Properties of boron carbide nanotubes: density-functional-based tight-binding calculations
Creator: Ponomarenko, O.; Radny, M. W.; Smith, P. V.; Seifert, G.
Relation: Physical Review B: Condensed Matter and Materials Physics Vol. 67
Publisher Link: http://dx.doi.org/10.1103/PhysRevB.67.125401
Publisher: Americal Physical Society
Resource Type: journal article
Date: 2003
Description: The existence of stable layered bulk allotropes can be an indication for the existence of corresponding stable tubular structures. Using a density functional tight binding method we demonstrate that charged borocarbide (BC) nanotubes, which are isoelectronic with layered lithium or copper borocarbide, are stable and energetically viable. The discussed structures are semiconducting with an energy gap which decreases with diameter. The size of the gap also depends on the helicity of the tubes, and is always smaller for tubes with armchair (n,n) and zig-zag (3n,0) symmetry than for tubes with other symmetries. Hole doping and its effects on the electronic structure of BC⁽⁻⁾ layers and tubes is also discussed.
Subject: boron carbide nanotubes; stable tubular structures; bulk allotropes; isoelectronic
Identifier: http://hdl.handle.net/1959.13/33788
Identifier: uon:3297
Identifier: ISSN:1098-0121
Language: eng
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