C_(60)-C_(70)混合团簇的基态结构及其融化行为

The Ground State Structure and Melting Behavior of C_(60)-C_(70) Mix-Cluster

采用Girifalco势和遗传算法优化计算了(C60)13 n(C70)n(n=0～13)混合团簇的基态结构,结果表明,它们都是二十面体;应用标准的蒙特卡罗方法对(C60)2(C70)11混合团簇的融化行为进行了研究,结果显示,当T=801K时,团簇开始融化,经过一较长的温度区间才达到完全融化.

The ground state structures of (C60)13-n(C70)n (n=0～13) clusters are optimized and calculated by using Gyrfalcon potential and genetic algorithm. Results show that they are all 20polyhedrons. The melting behavior of (C60)2(C70)11 mixcluster is investigated with the standard method of Monte Carlo, whose results indicate that the Cluster begins to melt at the temperature of 801?K, and melts completely over a long temperature span.