碳原子簇 C_n(n=2-20)的结构优化及构型转换  

Structural optimization and configurational transition of C_n(n=2-20)

作　　者：邵楠[1] 蔡文生[1] 邵学广[1] 潘忠孝[1] 

机构地区：[1]中国科学技术大学化学系,安徽合肥230026

出　　处：《计算机与应用化学》2004年第2期186-190,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金(20172048)

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: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 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 C_2 to C_(20)were obtained,in which C_2-C_4 are linear chains,C_5-C_(17)are monocyclic rings,C_(18) and C_(19)are fullerene-like cages,andC_(20) 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 C_(18) andfullerene C_(20).

关 键 词：碳原子簇 结构优化 构型转换 并行快速退火演化算法 Brenner势能函数 键级 

分 类 号：O635.1[理学—高分子化学]