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.
Publication Title
Chemical Physics Letters
Recommended Citation
Lau, K. C.,
Pati, R.,
Pandey, R.,
&
Pineda, A. C.
(2005).
First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron.
Chemical Physics Letters,
418(4-6), 549-554.
http://doi.org/10.1016/j.cplett.2005.10.104
Retrieved from: https://digitalcommons.mtu.edu/physics-fp/127
Publisher's Statement
© 2005 Elsevier B.V. Publisher's version of record: https://doi.org/10.1016/j.cplett.2005.10.104