首页 | 本学科首页   官方微博 | 高级检索  
     检索      

Growth of C30 and C31 Clusters: Structures, Energetics and Dynamics
引用本文:巩秀芳,王音,宁西京.Growth of C30 and C31 Clusters: Structures, Energetics and Dynamics[J].中国物理快报,2008,25(2):468-471.
作者姓名:巩秀芳  王音  宁西京
作者单位:Institute of Modern Physics, Fudan University, Shanghai 200433 Key Laboratory of Applied Ion Beam Physics (Ministry of Education), Fudan University, Shanghai 200433
基金项目:Supported by the National Natural Science Foundation of China under Grant No 10574030.
摘    要:We obtain the isomer spectra of C30 and C31 dusters by time-going-backward quasi-dynamics method and perform molecular dynamics simulations of the duster growth from isolated atoms in He buffer gas at 2500 K. The geometrical structures of the isomers of C30 and C31 can be classified into closed cages, open cages, bowls, sheets and other irregular shapes, where closed cages are found to have the lowest potential energies. However, dynamics simulations show that the sheet structures of C30 and C31 are the dominant outcome at the simulation temperature. Compared with relevant experimental results, we propose a different view in interpreting the experimental data and a research procedure to predict isomers that would be formed most probably under specific experimental conditions.

关 键 词:  异构体  结构  分子动力学  热力学
收稿时间:2007-11-15

Growth of C30 and C31 Clusters: Structures,Energetics and Dynamics
GONG Xiu-Fang, WANG Yin, NING Xi-Jing , Fudan University, Shanghai.Growth of C30 and C31 Clusters: Structures,Energetics and Dynamics[J].Chinese Physics Letters,2008,25(2):468-471.
Authors:GONG Xiu-Fang  WANG Yin  NING Xi-Jing  Fudan University  Shanghai
Institution:GONG Xiu-Fang, WANG Yin, NING Xi-Jing , Fudan University, Shanghai 200433)
Abstract:We obtain the isomer spectra of C30 and C31 dusters by time-going-backward quasi-dynamics method and perform molecular dynamics simulations of the duster growth from isolated atoms in He buffer gas at 2500 K. The geometrical structures of the isomers of C30 and C31 can be classified into closed cages, open cages, bowls, sheets and other irregular shapes, where closed cages are found to have the lowest potential energies. However, dynamics simulations show that the sheet structures of C30 and C31 are the dominant outcome at the simulation temperature. Compared with relevant experimental results, we propose a different view in interpreting the experimental data and a research procedure to predict isomers that would be formed most probably under specific experimental conditions.
Keywords:
本文献已被 维普 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号