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将并行快速退火演化算法结合Brenner 势能函数用于小碳原子簇C_n(n=2-20)的结构优化,得到了最稳定构型:C_2-C_4为线型结构;C_5-C_(17)为单环;C_(18)和C_(19)为类富勒烯的笼状结构;C_(20)为最小的富勒烯。在Brenner 势中使用了关于键级的修正项F_(ij)以考虑成键轨道的非正常重叠和非局域效应,研究了F_(ij)项对碳原子簇键级以及结构转变产生的影响和原因,结果表明该修正项可以降低多环碳原子簇的键级,使得原子簇C_(18)和C_(20)的最稳定结构发生从多环到笼状的转变。
The parallel rapid annealing evolutionary algorithm and the Brenner potential function were applied to the structural optimization of C_n (n = 2-20) clusters. The most stable structure was obtained: C 2 -C 4 linear structure; C 5 C- Single ring; C_ (18) and C_ (19) cage-like fullerene-like structure; C_ (20) is the smallest fullerenes. In the Brenner potential, the key term correction F_ (ij) was used to study the effect of F_ (ij) on the cluster-level of carbon atoms and the structural transition in order to consider the non-normal overlap and non-local effects of the bonding orbital The results show that the modification can reduce the bond order of polycyclic carbon clusters, resulting in the transition from polycyclic to cage in the most stable structures of C_ (18) and C_ (20) clusters.
