中文摘要：

基于Stone-Wales缺陷演变理论与分子动力学、Monte Carlo计算方法,进行了碳纳米管（CNTs）对接成异质结器件的计算模拟.首先,提出了一种模拟CNTs端帽位置变化的新算法,并计算模拟了单根CNT的端帽从开口到闭合的过程.Stone-Wales缺陷演变被设计模拟这些端帽变化的跃变过程,以模拟C—C键的生成与断裂,而分子动力学则作为跃变后构型弛豫的渐变模拟.同时,研究了不同管型CNTs的端帽打开并对接形成异质结的过程.研究结果显示,对接初期在对接处先产生大量的缺陷,以促进反应的发生.这些缺陷趋向于演变成稳定的六元环结构,或者五元环/七元环的结构,使异质结趋于稳定.

英文摘要：

Based on Stone-Wales（SW）defect evolution theory and molecular dynamics,we simulate the docking process of two caped carbon nanotubes（CNTs）of different types to form a heterojunction using Monte Carlo methods.First,an algorithm for a fast simulation of the cap change in CNTs is put forward and the cap formation of single CNTs with open ends is simulated,by applying this method.SW defect evolution is designed as a leap change simulation of these caps,represents C-C bond formation and breakage,while molecular dynamics is used to simulate the gradient change of the relative bond distance between the C atoms.The coalescence process of forming heterojunction is also studied here.These simulations show that the process of docking is first to generate a large number of defects,which will precipitate the coalescence,then many defects disappear through the compound,finally the remaining defects transfer to the ends of this heterojunction in the form of pentagon/heptagon rings,thus leading to the reduced overall energy.