Frustration effects and microscopic growth mechanisms for BN nanotubes
(1998) Physical Review Letters — Vol. 80, n° 8, p. 1666-1669 (1998)
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- Abstract
- Using ab initio molecular dynamics simulations, we have studied the growth mechanisms of boron-nitride (BN) nanotubes. In this experimental conditions of temperature, the behavior of single-wall BN nanotubes strongly depends on their helicity. Open-ended "zigzag" tubes close into an amorphouslike tip, preventing further growth. In the "armchair" case, the formation of squares traps the tip into a flat cap able to revert to a growing hexagonal network by incorporating incoming atoms. These findings are related to the greater stability of B-N bonds as compared to B-B or N-N bonds.
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Blase, X., De Vita, A., Charlier, J.-C., & Car, R. (1998). Frustration effects and microscopic growth mechanisms for BN nanotubes. Physical Review Letters, 80(8), 1666-1669. https://doi.org/10.1103/PhysRevLett.80.1666 (Original work published 1998)