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Structural and electronic properties of single-wall BN nanotubes
Date
2001-06-15
Author
Erkoç, Şakir
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The structural and electronic properties of armchair and zigzag models of single-wall BN nanotubes have been investigated by performing semi-empirical molecular orbital self-consistent field calculations at the level of the Austin Model 1 (AM1) method within the RHF formulation. It has been found that these structures are stable and exothermic. The armchair model has a zero net dipole moment, whereas the zigzag model has a nonzero net dipole moment. The interfrontier molecular energy gap of these systems are close to each other, thus the gap is independent of the chirality of the tube.
Subject Keywords
Boron nitride
,
Nanotubes
,
AM1 method
URI
https://hdl.handle.net/11511/51603
Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
DOI
https://doi.org/10.1016/s0166-1280(00)00818-6
Collections
Department of Physics, Article
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Ş. Erkoç, “Structural and electronic properties of single-wall BN nanotubes,”
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, pp. 89–93, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51603.