物理化学学报 >> 2002, Vol. 18 >> Issue (11): 967-972.doi: 10.3866/PKU.WHXB20021102

研究论文 上一篇    下一篇

C60分子间相互作用的Morse势函数及应用

刘奉岭   

  1. 山东师范大学化学系, 济南　250014
  • 收稿日期:2002-02-07 修回日期:2002-04-03 发布日期:2002-11-15
  • 通讯作者: 刘奉岭 E-mail:L2981735@sina.com

The Morse’s Type Potential Function for C60－C60 Interactions and Its Applications

Liu Feng-Ling   

  1. (Department of Chemistry, Shandong Normal University, Jinan　250014
  • Received:2002-02-07 Revised:2002-04-03 Published:2002-11-15
  • Contact: Liu Feng-Ling E-mail:L2981735@sina.com

PDF

4414

赞

摘要： 利用C60晶体的升华焓、晶胞参数等性质,得到C60分子间相互作用的Morse势函数，其解析表达式为 u(r)=30.05 exp[－24.96(r－1.005)]－60.10 exp[－12.48(r－1.005)] 采用该作用势研究了C60及其晶体的一些性质, 如计算得到C60晶体(100)面的表面能为7.46×10－2 J•m－2, 在650～4500 K温度范围内计算了C60分子的第二维里系数, 研究了C60面心立方晶体的晶格振动, 并计算得到了晶格振动的态密度分布,还利用该作用势研究了不同晶型时C60晶体的稳定性.

关键词: C60, Morse势函数, 晶体稳定性, 第二维里系数, 晶格振动的态密度分布

Abstract: The Morse’s type interaction potential between two C60 molecules has been obtained according to the properties of FCC C60 crystal, such as heat of sublimation, lattice constants, and so on. The expression is as follows: u(r)=30.05 exp[－24.96(r－1.005)]－60.10 exp[－12.48(r－1.005)] Using the Morse’s type interaction potential, energy of surface of (100)plane has been calculated, the value is 7.46×10－2 J•m－2. The second virial coefficients have been obtained from the potential in the range of 650 to 4500 K (Table 2). Lattice vibration has been studied (Fig.2), distribution of state-densities of FCC C60 lattice vibrations has been gained (Fig.3) based on the potential. Stability of C60 crystal at different crystal structures has also discussed here.

Key words: C60, Morse’s type interaction potential, Stability of C60 crystal, The second virial coefficient, Distribution of state-densities of lattice vibrations