C_(36)团簇生长动力学及自由能  

Growth Dynamics and Free Energy of C_(36) Cluster

作　　者：高娟[1] 圣宗强[1] 孟影[1] 付志粉[1] 

机构地区：[1]安徽理工大学理学院,安徽淮南232001

出　　处：《计算物理》2014年第2期247-252,共6页Chinese Journal of Computational Physics

基　　金：国家自然基金(11247001);安徽省优秀青年人才基金(2010SQRL053);安徽省教育厅自然科学基金(KJ2012A083;J2013Z066)资助项目

摘　　要：在2300 K的气相条件下,采用经典分子动力学方法对C36团簇的生长过程进行模拟,并计算生长过程中出现的势能最低的20个异构体的相对概率.计算结果表明:团簇系统在100 ns左右达到动态平衡,出现概率最大的异构体是D2d而不是势能最低的D6h.对于某些势能和自由能均较高的碗状异构体,在生长过程中以一定概率出现,其出现概率甚至高于某些经典构型.Molecular dynamical simulations of C36 are performed under gaseous growth conditions at about 2 300 K. Probabilities of 20 lowest energy isomers in resultant clusters are calculated. It shows that C36 system reaches a kinetic equilibrium within about 100 nanoseconds and the most probable isomer is a D2d cage rather than a D6h cage, though the later bas the lowest potential. Several bowl isomers with higher potential energy and free energy appear with comparable probabilities rather than classical isomers.

关 键 词：团簇 C36 分子动力学 自由能 

分 类 号：O561[理学—原子与分子物理]