中文摘要：

建立了一套普遍适用的寻找团簇异构体的准动力学方法，该方法能够迅速给出在一般气相生长条件下形成概率较大的异构体，用该方法得到了C21的异构体谱，并采用分子动力学方法模拟了21个自由的碳原子在氦气氛中形成稳定团簇的过程，表明动力学过程中形成概率较大的异构体都已包含在该方法所得到的异构体谱中，所得到的C21最稳定结构的势能远低于采用遗传算法所得到的结果（Chem．Phys．Lett．364213，2002）。

英文摘要：

A quasi-dynamics method is developed to search for cluster isomers and can quickly produce isomers which are probable in gas-phase growth under common experimental conditions. We studied the spectrum of C21 isomers by the method and performed molecular dynamics simulations on the clustering processes of 21 isolated carbon atoms in helium buffer, showing that the isomers formed in the dynamical process at higher probabilities are all contained in the isomer spectrum obtained by the method. The potential energy of the most stable conffiguration in our spectrum is much lower than that obtained by the genetic algorithm [ Chem. Phys. Left. 364 213,2002].