固体C_(60)取向相变的理论研究

The Theoretical Studies of Orientational Phase Transitions in Solid C_(60)

本文利用分子间相互作用势模型研究了固体C_(60)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.

The possible orientations in solid C60 were studied by using the model of classical molecular interaction. An orientational dynamics' model was developed to calculate the phase transition temperature of the observed face-centre-cubic 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.