Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (11): 967-972.doi: 10.3866/PKU.WHXB20021102

• ARTICLE • Previous Articles     Next Articles

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

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