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Relaxation dynamics of C60
The relaxation dynamics of C 60 from high-energy isomers to Buckminsterfullerene is examined using a master equation approach. An exhaustive catalog of the C 60 fullerene isomers containing only five- and six-membered rings is combined with knowledge of the Stone-Wales rearrangements that connect all such isomers. Full geometry optimizations have been performed for all the minima and the transition states which connect them up to six Stone-Wales steps away from the global minimum. A density-functional tight-binding potential was employed to provide a quantum mechanical description of the bonding. The resulting picture of the potential energy landscape reveals a "weeping willow" structure which offers a clear explanation for the relatively long relaxation times observed experimentally. We also predict the most important transient local minima on the annealing pathway.
History
Journal
Journal of chemical physicsVolume
109Issue
16Pagination
6691 - 6700Publisher
AIP PublishingLocation
Melville, N.Y.Publisher DOI
ISSN
0021-9606Language
engPublication classification
C1.1 Refereed article in a scholarly journalCopyright notice
1998, American Institute of PhysicsUsage metrics
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No categories selectedKeywords
relaxtion dynamicsC60isomersBuckminsterfullereneC60 fullerene isomersbondingannealing pathwayStone-Wales mapgeometry optimizationScience & TechnologyPhysical SciencesChemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicsPOTENTIAL-ENERGY SURFACESTRANSITION-METAL CLUSTERSDENSITY-FUNCTIONAL THEORYCARBON CLUSTERSFULLERENE FORMATIONMOLECULAR-DYNAMICSMODELENERGETICSSTABILITY
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