First-principles study of crystalline bundles of single-walled boron nanotubes with small diameter

Document Type

Article

Publication Date

3-26-2008

Abstract

First-principles calculations based on density functional theory are performed to study structural and electronic properties of crystalline bundles of (n,0) zigzag and (0,n) armchair-type single-walled boron nanotubes (SWBNT) with small diameter, about 4-6. The results predict a modification in the properties of SWBNT bundles relative to those of isolated nanotubes with small diameter. The predicted modification can be attributed to a significant interplay between intra-and inter-tubular bonds in determining the stability of bundles of small diameter SWBNT, analogous to the role played by intra-and inter-icosahedral bonds in the boron crystalline solids. © IOP Publishing Ltd.

Publication Title

Journal of Physics Condensed Matter

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