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Graphenylene Nanotubes

Andrew T. KochDepartment of Electrical and Computer Engineering, University of British Columbia, Vancouver, British Columbia V6T 1Z4, CanadaAmir H. KhoshamanDepartment of Electrical and Computer Engineering, University of British Columbia, Vancouver, British Columbia V6T 1Z4, CanadaHarrison D. E. FanDepartment of Electrical and Computer Engineering, University of British Columbia, Vancouver, British Columbia V6T 1Z4, CanadaG. A. SawatzkyDepartment of Physics and Astronomy, and Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z4, CanadaAlireza NojehDepartment of Electrical and Computer Engineering, University of British Columbia, Vancouver, British Columbia V6T 1Z4, Canada

2015en

ABI

Annotatsiya

A new type of carbon nanotube, based on the graphenylene motif, is investigated using density functional and tight-binding methods. Analogous to conventional graphene-based nanotubes, a two-dimensional graphenylene sheet can be "rolled" into a seamless cylinder in armchair, zigzag, or chiral orientations. The resulting nanotube can be described using the familiar (n,m) nomenclature and possesses 4-, 6-, and 12-membered rings, with three distinct bond lengths, indicating a nonuniform distribution of the electron density. The dodecagonal rings form pores, 3.3 Å in diameter in graphenylene, which become saddle-shaped paraboloids in smaller-diameter nanotubes. Density functional theory predicts zigzag nanotubes to be small-band gap semiconductors, with a generally decreasing band gap as the diameter increases. Interestingly, the calculations predict metallic characteristics for armchair nanotubes with small diameters (<2 nm), and small-band gap semiconducting characteristics for larger-diameter ones. Graphenylene nanotubes with indices mod(n-m,3) = 0 exhibit a band gap approximately equal to that of armchair graphenylene nanotubes with comparable diameter.

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Identifikatorlar

DOI: 10.1021/acs.jpclett.5b01707

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