Multiscale modeling strategy to solve fullerene formation mystery: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 0, No 0

Summary

Since fullerene formation happens beneath situations the place direct commentary of atomic-scale reactions will not be attainable, modeling is the one approach to reveal atomistic mechanisms which might result in choice of ample fullerene isomers (like C60Ih). Within the current paper we evaluate the outcomes obtained for various atomistic mechanisms by varied modeling methods. Though evidently atomic-scale processes associated to odd fullerenes (similar to progress by consecutive insertions of single carbon atoms and rearrangements of the sp2 construction promoted by additional sp atoms) present the primary contribution to choice of ample isomers, in the intervening time there isn’t a conclusive proof in favor of any explicit atomistic mechanism. Thus, the next multiscale modeling technique to resolve the thriller of the excessive yield of ample fullerene isomers is recommended. On the one hand, units of reactions between fullerene isomers may be described utilizing theoretical graph methods. However, response schemes may be revealed by classical molecular dynamics simulations with subsequent refinement of the activation boundaries by ab initio calculations. Primarily based on the response units with the response possibilities derived on this means, the completely different atomistic mechanisms of ample fullerene isomer choice may be in contrast utilizing kinetic fashions.

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