Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455, United States.
ACS Nano. 2010 Nov 23;4(11):6966-72. doi: 10.1021/nn1019658. Epub 2010 Oct 14.
Despite its importance, little is known about how complex deformation modes alter the intrinsic electronic states of carbon nanotubes. Here we consider the rippling deformation mode characterized by helicoidal furrows and ridges and elucidate that a new intralayer strain effect rather than the known bilayer coupling and σ-π orbital mixing effects dominates its gapping. When an effective shear strain is used, it is possible to link both the electrical and the mechanical response of the complex rippled morphology to the known behavior of cylindrical tubes. In combination with objective molecular dynamics, this concept may be useful for understanding the electromechanical characteristics of large scale carbon nanotube assemblies and other individual nanoscale forms of carbon.
尽管其重要性不言而喻，但对于复杂的变形模式如何改变碳纳米管的固有电子态，人们知之甚少。在这里，我们考虑了以螺旋形凹槽和脊为特征的波纹变形模式，并阐明了一种新的层内应变效应而不是已知的双层耦合和 σ-π 轨道混合效应主导了其带隙。当使用有效剪切应变时，就有可能将复杂波纹形态的电学和力学响应与圆柱管的已知行为联系起来。结合客观分子动力学，这一概念对于理解大规模碳纳米管组件和其他单个纳米级形式的碳的机电特性可能是有用的。
