气相中原子分子成簇动力学Ⅱ.碳簇形成动力学

Atomic and Molecular Clustering Kinetics in Gas Phase Ⅱ. Formation Kinetics of Carbon Clusters

在前文所提出的成簇动力学模型的基础上，对碳的成簇过程进行了模拟，结果表明碳簇的形成是一个任意加成的过程．随团簇尺寸增加，加成反应速度减慢．原子数目约为20－48的中等碳簇具有异常大的反应速率常数，显示了它们具有最多的碳簇边缘原子；可能为尚未封口的碗型结构．团簇形成过程中，还发生解离反应，其中小团簇的解离过程更为重要．在综合考虑各种因素之后，成功地模拟出了与实验结果一致的团簇分布．对不同反应常数的分析则揭示出团簇几何构型方面的特点．

Based on the kinetic model of clustering processes proposed in the precedingpaper, the clustering process for carbon clusters has been simulated. The results indicatethat this process is an arbitrary addition process and the reaction rate decreases with theincrease of cluster size. The middle size carbon clusters (20＜n＜50) have abnormal largerreaction rates, indicating that there are more peripheral carbon atoms in these clustersand they are bowl-like. Having considered the above important factors, the size distribu-tion is successfully simulated. The dmerences of kinetic parameters are mainly due to thegeometrical configuration.