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Pressure-induced boron nitride nanotube derivatives: 3D metastable allotropes.
- Source :
-
Journal of Applied Physics . 2017, Vol. 121 Issue 16, p1-8. 8p. 3 Diagrams, 3 Charts, 3 Graphs. - Publication Year :
- 2017
-
Abstract
- The high-pressure behaviors of large-diameter single-walled boron nitride nanotubes (BNNTs) are studied by the first-principles method. One sp³-hybridized and three sp²/sp³-hybridized BN allotropes are obtained via compressing large diameter BNNTs. Due to the restricted movement of nonequivalent B and N atoms, the large BN nanotubes have a chance to form B-B and N-N bonds between intertubes under pressure, in addition to the common B-N bonds. The electron localization function and Mulliken's population analysis indicate the covalent nature of the B-B and N-N dimers. The electronic band structure and density of state calculations show a local conducting feature of tP24-BN and superhard semiconducting character of the other three allotropes with indirect band gaps of 1.28 - 3.13 eV. [ABSTRACT FROM AUTHOR]
- Subjects :
- *BORON nitride
*PHASE transitions
*ELECTRONIC band structure
*NANOTUBES
*ALLOTROPY
Subjects
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 121
- Issue :
- 16
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 122802847
- Full Text :
- https://doi.org/10.1063/1.4982353