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Growth Dynamics and Free Energy of C36 Cluster
GAO Juan, SHENG Zongqiang, MENG Ying, FU Zhifen
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2014, 31 (2):
247-252.
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 has the lowest potential. Several bowl isomers with higher potential energy and free energy appear with comparable probabilities rather than classical isomers.
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