用分子动力学方法模拟了碳纳米管的受压屈曲变形过程,分析了碳纳米管结构屈曲的微观机理,从能量和微观结构变化研究了碳纳米管屈曲变形的机理;用紧束缚分子动力学方法研究了碳纳米管的结构屈曲对其电子结构和输运特性的影响.在压缩过程中,随着能量的不断积累,碳纳米管局部区域原子的温度上升,结构软化,产生失稳;在压缩变形过程中,随着碳纳米管变形的发展,在结构失稳之前,原子间的相互结合作用增强,高结合能区域的电子能态分布增大;而随着失稳的发生,原子结构松弛,原子间相互结合作用减弱,导致电子能态朝低结合能区域发展.碳纳米管受压的弹性屈曲变形对其电子结构不产生较大的影响,其输运特性也不发生本质的改变.
参考文献
| [1] | S.Ijima, Helical Microtubules of Graphitic Carbon, Nature, 354, 55(1991) |
| [2] | M.M.J.Treacy, T.W.Ebbesen, J.M.Gibson, Exceptionally High Young's Modulus Observed for Individual Carbon Nanotubes, Nature, 381, 678(1996) |
| [3] | A.Krishnan, E.Dujardin, T.W.Ebbesen, P.N.Yianilos, M.M.J.Treacy, Young's Modulus of Single-Walled Nanotubes, Phy. Rev. B, 58(20), 14013(1998) |
| [4] | N.Osakabe, K.Harada, M.I.Lutwyche, H.Kasai, A.Tonomura, Time-Resolved Observation of Thermal Oscillations by Transmission Electron Microscopy, Appl. Phy. Lett., 70(8), 940(1997) |
| [5] | M.B.Nardelli, J.-L.Fattebert, D.Orlikowski, C.Roland, Q.Zhao, J.Bernholc, Mechanical Properties Defects and Electronic Behavior of Carbon Nanotubes, Carbon, 38, 1703(2000) |
| [6] | L.Chico, H.Vincent, Crespi, X.Lorin, Benedict, G.Steven, Louie, L.Marvin, Cohen, Pure Carbon Nanoscale Devices: Nanotube Heterojunctions, Phys. Rev. Lett., 76,971(1996) |
| [7] | ZHANG Gang(张刚), DUAN Wenhui(段文晖), NI Jun(倪军), GU Binglin(顾秉林), Research on the Electronic Properties of Some Carbon Nanotubes, Chinese J. Mater. Res., 15(1), 138(2001)(in Chinese) |
| [8] | S.Iijima, C.Brabec, A.Maiti, J.Bernholc, Structural Flexibility of Carbon Nanotubes, J.Chem. Phys., 104,2089(1996) |
| [9] | B.I.Yakobson, C.J.Brabec, J.Bernholc, Nanomechanics of Carbon Tubes: Instabilities Beyond the Linear Response, Phys. Rev. Lett., 76, 2511(1996) |
| [10] | O.Lourie, D.M.Cox, H.D.Wagner, Buckling and Collapse of Embedded Carbon Nanotubes, Phys. Rev.lett.,81, 1638(1997) |
| [11] | C.Q.Ru, Elastic Buckling of Single-Walled Carbon Nanotube Ropes under High Pressure, Phys. Rev. B., 62,10405(2000) |
| [12] | WANG Yu(王宇), Molecular Dynamics Simulation Study on the Mechanical Behaviors of Carbon Nanotube,(碳纳米管力学行为的分子动力学模拟研究),PhD dissertation,University of Science ＆ Technology of China(中国科学技术大学博士学位论文),Hefei(合肥),2003 |
| [13] | Y.Wang, X.G.Ni, X.X.Wang, H.A.Wu, Effect of Temperature on Deformation of Carbon Nanotube under Compression, Chinese Physics, 12(9), 1007(2003) |
| [14] | C.Goze, L.Vaccarini, L.Henrard, P. Bernier, E.Hernández, A.Rubio, Elastic and Mechanical Properties of Carbon Nanotubes, Synthetic Metals, 103, 2500(1993) |
| [15] | D.W.Brenner Olga A Shenderova, Judith A Harrison, Steven J Stuart, Boris Ni and Susan B Sinnott, A Second-Generation Reactive Empirical Bond Order (REBO) Potential Energy Expression for Hydrocarbons,J.Phys: Condensed Matter, 14, 783(2002) |
| [16] | J.M.Haile, Molecular Dynamics Simulation-Elementary Methods (New York, Wiley InterScience, 1997) p.159 |
| [17] | W.G.Hoover, Canonical Dynamics: Equilibrium Phase-Space Distributions, Phy. Rev. A, 31, 1695(1985) |
| [18] | C.H.Xu, C.Z.Wang, C.T.Chan, K.M.Ho, A Taransfable Tight-Binding Potential for Carbon, J.Phys: Condens Matter, 4, 6047(1992) |
| [19] | C.Z.Wang, C.T.Chan, K.M.Ho, Empirical Tight-Binding Force Model for Molecular-Dynamics Simulation of Si, Phys. Rev. B., 39, 8586(1989) |
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