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利用紧束缚势分子动力学模拟方法,研究了温度在2000—3500K之间单壁碳纳米管端口结构的变化趋势.研究表明,温度对整个管端口结构起关键作用,计算表明温度在3000K和3500K下碳管两端口在15ps时间尺度内依次闭合,温度高易于使理想单壁碳管端口封闭,且端口封闭导致碳管系统能量的降低.由于Armchair型碳纳米管与相同半径的Zigzag型碳纳米管相比有相对低的应力能,导致Armchair型碳纳米管更易形成端口封闭的结构.
Tight bondage potential molecular dynamics simulation method was used to study the change trend of the single-walled carbon nanotube (MWCNT) port structure at a temperature between 2000-3500 K. The results show that the temperature plays a key role in the structure of the whole pipe port. The calculation shows that the temperature is between 3000K and 3500K The lower two ends of the carbon tube are sequentially closed within a 15 ps time scale, the high temperature tends to close the ideal single-walled carbon tube port, and the port closure results in the decrease of the energy of the carbon tube system.Because the Armchair type carbon nanotube and the Zigzag carbon nanometer The relatively low stress energy of the tube results in the Armchair-type carbon nanotube being more likely to form a port-closed structure.