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AbstractAbstract
[en] Molecular dynamics simulations and free energy calculations are employed to investigate the evolution, formation probability, detailed balance, and isomerization rate of small C cluster isomer at 2500 K. For C_1_0, the isomer formation probability predicted by free energy is in good agreement with molecular dynamics simulation. However, for C_2_0, C_3_0, and C_3_6, the formation probabilities predicted by free energy are not in agreement with molecular dynamics simulations. Although the cluster systems are in equilibrium, detailed balance is not reached. Such results may be attributed to high transformation barriers between cage, bowl, and sheet isomers. In summary, for mesoscopic nanosystems the free energy criterion, which commonly holds for macroscopic systems in dynamic equilibrium, may not provide a good prediction for isomer formation probability. New theoretical criterion should be further investigated for predicting the isomer formation probability of a mesoscopic nanosystem. (paper)
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Source
Available from http://dx.doi.org/10.1088/1674-1056/24/6/068201; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
Journal
Chinese Physics. B; ISSN 1674-1056;
; v. 24(6); [7 p.]

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