搜索

x
中国物理学会期刊

温度对单壁碳纳米管端口结构的影响

CSTR: 32037.14.aps.55.386

End structures of single-walled carbon nanotube at different temperatures

CSTR: 32037.14.aps.55.386
PDF
导出引用
  • 利用紧束缚势分子动力学模拟方法,研究了温度在2000—3500 K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.

     

    We have simulated the end structures of perfect single-walled carbon nanotube at temperatures from 2000 K to 3500 K using tight binding molecular dynamics method. Our calculations suggest that the effect of temperature on the ends of the nanotubes is important. The two ends of a perfect single-walled carbon nanotube closes in turn at 3000 K and 3500 K within 15 ps. As the temperature increases, the two ends of a perfect single-walled carbon nanotube will close more quickly. Both processes of closing of two ends are accompanied by the lowing of the system energy. Moreover, the ends of armchair-type carbon nanotube close easier than those of zigzag carbon nanotube with the same diameter due to the lower strain energy of the former.

     

    目录

    /

    返回文章
    返回
    Baidu
    map