Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (10): 990-995. Previous Articles     Next Articles

Original Articles

固体C~6~0取向相变的理论研究

辛厚文;杨灵法;欧阳立志   

  1. 中国科学技术大学化学物理系;中国科学院中国科学技术大学结构分析开放实
  • 发布日期:1994-10-15

The theoretical studies of orientational phase transitions in solid C~6~0

XIN HOUWEN;YANG LINGFA;OUYANG LIZHI   

  • Published:1994-10-15

The possible orientations in solid C60 were studied by using the model of classical mol. interaction. An orientational dynamics' model was developed to calculate the phase transition temperature of the observed fcc. phase to simple-cubic phase. The calculated transition temperature Tc = 250K, and its pressure dependence dTc/dp = 11.4K/108Pa agrees well with the experiments Below Tc, the glassy transition temperature Tg = 93K was also predicted correctly.

Key words: POTENTIAL ENERGY SURFACES, FULLERENES

CLC Number: