Growth of C30 and C31 Clusters: Structures, Energetics and Dynamics
GONG Xiu-Fang, WANG Yin, NING Xi-Jing
Institute of Modern Physics, Fudan University, Shanghai 200433Key Laboratory of Applied Ion Beam Physics (Ministry of Education), Fudan University, Shanghai 200433
Growth of C30 and C31 Clusters: Structures, Energetics and Dynamics
GONG Xiu-Fang;WANG Yin;NING Xi-Jing
Institute of Modern Physics, Fudan University, Shanghai 200433Key Laboratory of Applied Ion Beam Physics (Ministry of Education), Fudan University, Shanghai 200433
摘要We obtain the isomer spectra of C30 and C31 clusters by time-going-backward quasi-dynamics method and perform molecular dynamics simulations of the cluster growth from isolated atoms in He buffer gas at 2500K. 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.
Abstract：We obtain the isomer spectra of C30 and C31 clusters by time-going-backward quasi-dynamics method and perform molecular dynamics simulations of the cluster growth from isolated atoms in He buffer gas at 2500K. 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.
GONG Xiu-Fang;WANG Yin;NING Xi-Jing. Growth of C30 and C31 Clusters: Structures, Energetics and Dynamics[J]. 中国物理快报, 2008, 25(2): 468-471.
GONG Xiu-Fang, WANG Yin, NING Xi-Jing. Growth of C30 and C31 Clusters: Structures, Energetics and Dynamics. Chin. Phys. Lett., 2008, 25(2): 468-471.
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