Comparison of III- Nitride Nanotubes: Atomistic Simulations


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We have investigated the single-wall boron-, aluminum- and gallium-nitride nanotubes using atomistic simulations based on the Tersoff potential. The Tersoff potential for III-nitride effectively describes the properties of III-nitride nanotubes. Structures, energetic and nanomechanics of III-nitride nanotubes were investigated and compared with each other. Young’s moduli of III-N nanotubes were lower than that of CNT. Though the graphite-like sheet formation of AlN was very difficult, since the elastic energy per atom to curve the sheet into cylinder for AlN was very low, if graphite-like sheets of AlN were formed, the extra cost to produce the tubes would be very low



Materials Science Forum (Volumes 449-452)

Edited by:

S.-G. Kang and T. Kobayashi




J. W. Kang and H. J. Hwang, "Comparison of III- Nitride Nanotubes: Atomistic Simulations", Materials Science Forum, Vols. 449-452, pp. 1185-1188, 2004

Online since:

March 2004




[1] O.A. Shenderova, V.V. Zhirnov and D.W. Brenner: Crit. Rev. Solid State Mater. Sci. Vol. 27 (2002), p.227.

[2] D. Qian, G.J. Wagner, W.K. Liu, M.F. Yu and R.S. Ruoff: Appl. Mech. Rev. Vol. 55 (2002), p.495.

[3] A. Rubio, J.K. Corkill and M.L. Cohen: Phys. Rev. B Vol. 49 (1994), p. R5081.

[4] S.M. Lee, Y.H. Lee, Y.G. Hwang, J. Elsner, D. Porezag and Th. Frauenheim: Phys. Rev. B Vol. 60 (1999), p.7788.

[5] J. Goldberger, R. He, Y. Zhang, S. Lee, H. Yan, H. -J. Choi and P. Yang: Nature Vol. 422 (2003), p.599.

[6] D. Zhang and R.Q. Zhang: Chem. Phys. Lett. Vol. 371 (2003), p.426.

[7] J. Tersoff: Phys. Rev. B Vol. 39 (1989), p.5566.

[8] K. Albe and W. Moller: Comp. Mater. Sci. Vol. 10 (1998), p.111.

[9] F. Benkabou, M. Certier and H. Aourag: Mol. Simul. Vol. 29 (2003), p.201.

[10] E. Hernandez, C. Goze, P. Bernier and A. Rubio: Phys. Rev. Lett. Vol. 80 (1998), p.4502.

[11] P. Zhang and V.H. Crespi: Phys. Rev. B Vol. 62 (2000), p.11050.