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J Chem Phys. 2006 May 7;124(17):174306.

Conversion pathways between a fullerene and a ring among C(20) clusters by a sphere contracting walk method: Remarkable difference in local potential energy landscapes around the fullerene and the ring.

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  • 1Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan.

Abstract

Conversion pathways from a fullerene to a ring and vice versa among C(20) clusters have been explored. A new technique has been developed for discovering multistep reaction pathways, which can be searched by finding constrained energy minima on spheres whose surfaces are contracting from the starting point to the terminal. Local landscapes that appeared on the pathways were found to be considerably different around the fullerene and the ring, from which one can make a new interpretation for no generation of the C(20) fullerene in laser vaporization of graphite.

PMID:
16689570
[PubMed]
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