Isomers of C36 and free energy criteria for cluster growth

A molecular dynamics procedure is developed to search for cluster isomers and is used to study the isomer spectrum of C36 with the Brenner potential. Beginning with isolated carbon atom, the procedure quickly arrives at the D6h cage with the lowest potential and produces other 410 isomers. Among the...

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Bibliographic Details
Published in:The Journal of chemical physics 2007-05, Vol.126 (17), p.174309-174309
Main Authors: Gao, Juan, Lin, Zheng-Zhe, Ning, Xi-Jing
Format: Article
Language:English
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Summary:A molecular dynamics procedure is developed to search for cluster isomers and is used to study the isomer spectrum of C36 with the Brenner potential. Beginning with isolated carbon atom, the procedure quickly arrives at the D6h cage with the lowest potential and produces other 410 isomers. Among these isomers, we selected ones of typical cage, bowl, and sheet structures to calculate their free energies at 2300 K and performed molecular dynamics simulations starting either from 36 free carbon atoms diluted in He buffer gas kept at 2300 K or from the D6h cage under the same conditions, which show that the microsystem reaches a kinetic equilibrium within about 100 ns and that the isomer of the lowest free energy rather than the D6h cage of the lowest potential energy dominates in the resultant cluster.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2714954