Families of carbon nanotubes: Graphyne-based nanotubes

被引:193
作者
Coluci, VR
Braga, SF
Legoas, SB
Galvao, DS
Baughman, RH
机构
[1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Campinas, SP, Brazil
[2] Univ Texas, NanoTech Inst, Richardson, TX USA
[3] Univ Texas, Dept Chem, Richardson, TX 75083 USA
关键词
D O I
10.1103/PhysRevB.68.035430
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
New families of carbon single-walled nanotubes are proposed and their electronic structures are investigated. These nanotubes, called graphynes, result from the elongation of covalent interconnections of graphite-based nanotubes by the introduction of yne groups. Analogously to ordinary nanotubes, armchair, zigzag, and chiral graphyne nanotubes are possible. We here predict the electronic properties of these unusual nanotubes using tight-binding and ab initio density functional methods. Of the three graphyne nanotube families analyzed here, two provide metallic behavior for armchair tubes and either metallic or semiconducting behavior for zigzag nanotubes. A diameter- and chirality-independent band gap is predicted for the other investigated graphyne family, as well as an oscillatory dependence of the effective mass on nanotube diameter.
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页数:6
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