Title

First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron

Document Type

Article

Publication Date

12-1-2005

Abstract

The structural and electronic properties of sheets and nanotubes of boron are investigated using density functional theory. The calculations predict the stability of a novel reconstructed {1 2 2 1} sheet over the ‘idealized’ triangular {1 2 1 2} sheet. Nanotubes formed by wrapping the half-metallic {1 2 2 1} sheet show a curvature-induced transition in their electronic properties. Analysis of the charge density reveals a mixed metallic- and covalent-type of bonding in the reconstructed {1 2 2 1} sheet and the corresponding nanotubes, in contrast to metallic-type bonding in the idealized {1 2 1 2} sheet and its analogous nanotubes.

Publisher's Statement

© 2005 Elsevier B.V. Publisher's version of record: https://doi.org/10.1016/j.cplett.2005.10.104

Publication Title

Chemical Physics Letters

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