物理化学学报 >> 1996, Vol. 12 >> Issue (03): 208-212.doi: 10.3866/PKU.WHXB19960304

研究论文 上一篇    下一篇

气相中原子分子成簇动力学 II.碳簇形成动力学

史扬,高振,朱起鹤,孔繁敖   

  1. 分子反应动力学国家重点实验室,中国科学院化学研究所,北京 100080
  • 收稿日期:1995-05-26 修回日期:1995-09-11 发布日期:1996-03-15
  • 通讯作者: 孔繁敖

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

Shi Yang,Gao Zhen,Zhu Qi-He,Kong Fan-Ao   

  1. State Key Laboratory of Molecular Reaction Dynamics Institute of Chemistry,Chinese Academy of Science,Beijing 100080
  • Received:1995-05-26 Revised:1995-09-11 Published:1996-03-15
  • Contact: Kong Fan-Ao

摘要:

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.

关键词: 碳簇, 成簇动力学, 富勒烯

Abstract:

Based on the kinetic model of clustering processes proposed in the preceding paper, the clustering process for carbon clusters has been simulated. The results indicate that this process is an arbitrary addition process and the reaction rate decreases with the increase of cluster size. The middle size carbon clusters (20<n<50) have abnormal larger reaction rates, indicating that there are more peripheral carbon atoms in these clusters and they are bowl-like. Having considered the above important factors, the size distribution is successfully simulated. The differences of kinetic parameters are mainly due to the geometrical configuration.

Key words: Carbon clusters, Clustering kinetics, Fullerene