化学学报 ›› 1994, Vol. 52 ›› Issue (10): 990-995. 上一篇    下一篇

研究论文

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

本文利用分子间相互作用势模型研究了固体C~6~0的各种可能的取向状态,根据不同温度下取向运动规律计算出了面心立方到简立方以及到取向玻璃态的两个取向相变的温度,并研究了压力对取向相变的影响,所得结果与实验结果符合

关键词: 势能面, 富勒烯, 取向相变, 取向状态

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

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