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运用分子动力学方法具体模拟研究单个碳纳米管(CNTs)在加热过程中的结构变化.选择多组不同结构的单壁碳纳米管(SWCNTs)和双壁碳纳米管(DWCNTs)作为研究对象,加热温度从室温开始到4000K,压强保持为1atm.结果表明单壁碳管中手性型结构热稳定性最好,其次是扶手椅型和锯齿型,当手性角相同时,直径大的热稳定性更高;对于双壁碳管,研究表明当双壁中至少之一为手性结构时其热稳定好,而内外壁均为锯齿结构的稳定性最差,该结果进一步支持了有关单壁碳管的结论;还从理论上探索了描述结构热稳定性的方式,并在键层次上分析造成碳管之间热稳定性差异的原因.
The structural dynamics of single carbon nanotubes (CNTs) during heating were investigated by molecular dynamics simulation.Several groups of single-walled carbon nanotubes (SWCNTs) and double-walled carbon nanotubes (DWCNTs) with different structures were selected as the research object, The heating temperature was from room temperature to 4000 K and the pressure was kept at 1 atm. The results showed that the chiral structure in single-walled carbon tube had the best thermal stability, followed by armchair type and zigzag type. When the chiral angle was the same, For double-walled carbon nanotubes, studies have shown that when at least one of the double walls is chiral, its thermal stability is good, while the stability of the serrated structure on the inner and outer walls is the weakest. This result further supports the relevant single Wall carbon tube; also theoretically explored the way to describe the thermal stability of the structure, and at the key level analysis of the causes of the difference between the thermal stability of carbon nanotubes.