【摘要】 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:C₂-C₄为线型结构;C₅-C₁₇为单环;C₁₈和C₁₉为类富勒烯的笼状结构;C₂₀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C₁₈和C₂₀的最稳定结构发生从多环到笼状的转变。更多还原

【Abstract】 The most stable structures of carbon clusters were optimized by the parallel fast annealing evolutionary algorithmbased on the Brenner potential.The geometrical configurations with the lowest energies of carbon clusters from C₂ to C₂₀were obtained,in which C₂-C₄ are linear chains,C₅-C₁₇are monocyclic rings,C₁₈ and C₁₉are fullerene-like cages,andC₂₀ is the smallest fullerene of carbon clusters.The additional term,F_ij in the Brenner potential function which can correctthe inherent overbinding of radicals was studied and proved to have a key factor to decrease the bind order of multi-ring car-bon cluster and transform the structure to more stable cage,especially in the formations of fullerene-like cage C₁₈ andfullerene C₂₀.更多还原