高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

改进的紧束缚势蒙特卡罗方法及其在碳纳米豆荚中的应用

林翼1, 蔡文生1,2, 邵学广2   

    1. 中国科学技术大学化学系, 合肥 230026;
    2. 南开大学化学系, 天津 300071
  • 收稿日期:2006-08-15 修回日期:1900-01-01 出版日期:2007-09-10 发布日期:2007-09-10
  • 通讯作者: 蔡文生

Improved Tight-binding Monte Carlo Method and Its Application in Carbon Nanopeapod

LIN Yi1, CAI Wen-Sheng1,2*, SHAO Xue-Guang2   

    1. Department of Chemistry, University of Science and Technology of China, Hefei 230026, China;
    2. Department of Chemistry, Nankai University, Tianjin 300071, China
  • Received:2006-08-15 Revised:1900-01-01 Online:2007-09-10 Published:2007-09-10
  • Contact: CAI Wen-Sheng

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摘要： 提出了改进的紧束缚势蒙特卡罗方法, 通过减少计算紧束缚势能的原子数目, 大大缩短了模拟计算时间. 对平行纳米管联结的模拟测试结果表明, 与原方法相比, 改进方法的计算效率得到很大提高. 将该方法成功地用于对大体系碳纳米豆荚的模拟研究, 结果表明, 在单壁碳纳米管内部, 相对球面上存在空缺的富勒烯在2000 K左右的温度下可以相互联结, 否则, 只有在4500 K左右的高温下才能观测到富勒烯之间的联结; 富勒烯在管中的相互取向对最终结果影响不大.

关键词: 紧束缚势, 蒙特卡罗模拟, 碳纳米管, 碳纳米豆荚, 联结

Abstract: An improved tight-binding Monte Carlo method is proposed, by which the CPU time can be greatly decreased through reducing the number of atoms in calculating the tight-binding energy. The simulation of the parallel nanotube junction indicates that the improved method is much more efficient than the previous one. This method is successfully applied in study of the large carbon nanopeapod. The calculation results show that, the fullerene coalescence occurs inside the single-walled carbon nanotube at about 2000 K with the formation of vacancies on the close sides of fullerenes, or the fullerene coalescence is only observed at a high temperature of about 4500 K. The orientation of fullerenes does not influence the coalescence.

Key words: Tight-binding potential, Monte Carlo simulation, Carbon nanotube, Carbon nanopeapod, Coalescence

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