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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Citation Formats

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.