School of Mathematics and Applied Statistics, University of Wollongong, Wollongong, NSW, Australia.
J Phys Condens Matter. 2011 Jun 8;23(22):225302. doi: 10.1088/0953-8984/23/22/225302. Epub 2011 May 17.
Polyacetylene is a well-known conductive polymer and when doped its conductivity can be altered by up to 12 orders of magnitude. However, due to entropy effects a polyacetylene chain usually suffers from distortions and interchain couplings which lead to unpredictable changes in its conducting property. Encapsulating a polyacetylene chain into a carbon nanotube can resolve these issues. Furthermore, since the carbon nanotube itself possesses excellent electrical conductivity, the combination of the carbon nanotube and polyacetylene may give rise to a new material with superior transport behavior. In this paper, we model mathematically the molecular interaction between an acetylene molecule and a carbon nanotube in order to determine conditions at which configurations of the acetylene molecule are accepted into the carbon nanotube as well as its equilibrium configurations inside various sizes of carbon nanotubes. For special cases of the acetylene molecule lying on the tube axis, standing vertically with its center on the tube axis and staying far inside the tube, explicit analytical expressions for the interaction energy are obtained.
聚乙炔是一种众所周知的导电聚合物，其电导率在掺杂后可提高 12 个数量级。然而，由于熵效应，聚乙炔链通常会受到扭曲和链间耦合的影响，导致其导电性能不可预测。将聚乙炔链封装在碳纳米管中可以解决这些问题。此外，由于碳纳米管本身具有优异的导电性，因此碳纳米管和聚乙炔的结合可能会产生一种具有优越输运性能的新材料。在本文中，我们通过数学建模的方法研究了乙炔分子与碳纳米管之间的分子相互作用，以确定乙炔分子在什么条件下可以被接受进入碳纳米管，以及其在不同尺寸的碳纳米管中的平衡构型。对于乙炔分子位于管轴上、垂直于管轴站立且位于管内深处的特殊情况，我们获得了相互作用能的显式解析表达式。
