Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418047 | Journal of Molecular Structure: THEOCHEM | 2007 | 6 Pages |
Abstract
We suggest fabricating larger clusters of equal size by dimerizing smaller ones, and performed molecular dynamics simulations with Brenner potential on C72 (or C120) cluster growth from C36 (or C60) clusters in He atmosphere at temperatures between 100 and 4000Â K, showing that the resultant clusters may be dumbbell, pod or ball shape, depending on the ambient temperatures. Optimized by the Hartree-Fock method, these final structures keep nearly unchanged. The dimerizing dynamics was found to approximately satisfy the Arrhenius law and the activation energy for C60, 1.860Â eV, is close to previous measurement.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yin Wang, Jun Zhuang, Mei-Zhong Ma, Xi-Jing Ning,