Kutana A, Giapis K P
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
Phys Rev Lett. 2006 Dec 15;97(24):245501. doi: 10.1103/PhysRevLett.97.245501. Epub 2006 Dec 13.
Pure bending of single-walled carbon nanotubes between (5,5) and (50,50) is studied using molecular dynamics based on the reactive bond order potential. Unlike smaller nanotubes, bending of (15,15) and larger ones exhibits an intermediate deformation in the transition between the buckled and fully kinked configurations. This transient bending regime is characterized by a gradual and controllable flattening of the nanotube cross section at the buckling site. Unbending of a kinked nanotube bypasses the transient bending regime, exhibiting a hysteresis due to van der Waals attraction between the tube walls at the kinked site.
基于反应键序势，利用分子动力学研究了(5,5)到(50,50)单壁碳纳米管的纯弯曲。与较小的纳米管不同，(15,15)及更大尺寸的纳米管在弯曲时，从屈曲构型到完全扭结构型的转变过程中呈现出中间变形状态。这种瞬态弯曲状态的特征是，在屈曲部位纳米管横截面逐渐且可控地变平。扭结纳米管的伸直绕过了瞬态弯曲状态，由于扭结部位管壁间的范德华引力而表现出滞后现象。
