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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.
Based on Stone-Wales defect evolution theory, molecular dynamics and Monte Carlo calculation methods, the computational simulation of carbon nanotubes (CNTs) docking into heterojunction devices was carried out.Firstly, a new algorithm to simulate the position change of CNTs end cap was proposed , And calculated the process of opening and closing the end cap of a single CNT.Stone-Wales defect evolution was designed to simulate the transition process of these end caps to simulate the formation and fracture of C-C bonds, while the molecular dynamics Then as a gradual simulation of the relaxation of the configuration after the transition.At the same time, the process of opening and joining the end caps of different tube type CNTs to form heterojunction was studied.The results show that there are a lot of defects first in the butt joint Promote the reaction of these defects tend to evolve into a stable six-membered ring structure, or five-membered ring / seven-membered ring structure, so that the heterogeneity tends to be stable.