基于能量模型的多壁碳纳米管多边形化的致因分析

Polygonization of Multiwalled Carbon Nanotube Based on Energy Model

建立以横截面为研究对象的多壁碳纳米管能量模型,通过计算碳纳米管中原子之间的势能,分析影响碳纳米管多边形化的因素.本文通过分析与对比双壁和三壁碳纳米管总能量中影响因素的一系列数据,得出其横截面多边形化的影响因素有横截面的半径、管壁的个数以及范德华力等.

We establish the energy-based model of interacting walls in a multi-walled carbon nanotube(MWNT) represented by its cross-section.The purpose is to analyze the factors affecting the polygonization of a MWNT by calculating the total potential energy of carbon atoms.By analyzing and comparing a series of data of influencing factors in total energy of two-walled and three-walled carbon nanotubes,we investigate the dependence of the shape of a MWNT on its radius and other parameters,e.g,the number of walls,the range of van der Waals interaction,etc.