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Stability and electronic structures of double-walled armchair germanium carbide nanotubes

Song, J. and Henry, D.J.ORCID: 0000-0002-9629-4423 (2016) Stability and electronic structures of double-walled armchair germanium carbide nanotubes. Computational Materials Science, 111 . pp. 86-90.

Link to Published Version: http://dx.doi.org/10.1016/j.commatsci.2015.08.035
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Abstract

First-principle calculations based on density functional theory have been used to investigate the stability and electronic structures of double-walled (n1, n1)-(n2, n2) (4 ≤ n1 ≤ 8, n1 + 3 ≤ n2 ≤ n1 + 6) germanium carbide nanotubes (GeCNTs). For any given (n1, n1) inner tube, the corresponding (n1, n1)-(n1 + 5, n1 + 5) GeCNT has the highest formation energy and binding energy per atom, which indicate that the (n1, n1)-(n1 + 5, n1 + 5) nanotube is stable. The (5, 5)-(10, 10) GeCNT has been found to be a particularly stable geometry. The interlayer interaction between the two layers of the double-walled GeCNT leads to an obvious coupling, which results in a narrowing of the band gap.

Item Type: Journal Article
Murdoch Affiliation(s): School of Engineering and Information Technology
Publisher: Elsevier
Copyright: © 2015 Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/28672
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