Journal article
Stability and electronic structures of double-walled armchair germanium carbide nanotubes
Computational Materials Science, Vol.111, pp.86-90
2016
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.
Details
- Title
- Stability and electronic structures of double-walled armchair germanium carbide nanotubes
- Authors/Creators
- J. Song (Author/Creator) - Xi'an Shiyou UniversityD.J. Henry (Author/Creator) - Murdoch University
- Publication Details
- Computational Materials Science, Vol.111, pp.86-90
- Publisher
- Elsevier
- Identifiers
- 991005540827607891
- Copyright
- © 2015 Elsevier B.V.
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.76 2D Materials
- 2.76.1524 Boron Nitride Nanomaterials
- Web Of Science research areas
- Materials Science, Multidisciplinary
- ESI research areas
- Materials Science