Ozaki T, Iwasa Y, Mitani T
Japan Advanced Institute of Science and Technology, Tatsunokuchi Ishikawa 923-1292, Japan.
Phys Rev Lett. 2000 Feb 21;84(8):1712-5. doi: 10.1103/PhysRevLett.84.1712.
Large-scale molecular dynamic simulations of the axial deformations in single-walled carbon nanotubes have been performed using an O(N) tight-binding method. Our simulations indicate that under large strain, 0 K stress is remarkably sensitive to helicity, and that a zigzag nanotube and an armchair nanotube are the stiffest, respectively, under elongation and compression regimes. Furthermore, the elastic properties of a graphite sheet have been investigated using a simple harmonic potential and an analytic bond-order potential. The results suggest that the unique elastic properties of carbon nanotubes originate from those of a six-membered ring.
利用O(N)紧束缚方法对单壁碳纳米管的轴向变形进行了大规模分子动力学模拟。我们的模拟表明，在大应变下，0K应力对螺旋度非常敏感，并且锯齿形纳米管和扶手椅形纳米管分别在拉伸和压缩状态下是最硬的。此外，使用简谐势和解析键序势研究了石墨片的弹性性质。结果表明，碳纳米管独特的弹性性质源于六元环的弹性性质。
