Structures and energetics of carbon bridged C
60
clusters |
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Authors: | DK Yu RQ Zhang ST Lee |
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Institution: | (1) Center Of Super-Diamond and Advanced Films (COSDAF) & Department of Physics and Materials Science, City University of Hong Kong, Hong Kong, P.R. China, HK |
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Abstract: | The structures and energetics of carbon bridged C60 clusters (C
60
)
n
Cm have been studied by simulated annealing technique within the tight-binding molecular-dynamics. The “sp2 addition” ball-and-chain dimers exhibit odd-even alternations over the number of chain atoms, with the dimers containing
even chain atoms more stable against dissociation than their immediate neighbors containing odd chain atoms. In addition to
the usual “sp2 addition” dimers, a pentagon-linked C121 isomer and a hexagon-linked C122 isomer are also found to be stable. Based on our tight-binding calculations, trimers and larger clusters can be simply regarded
as being made up of independent or weakly interacting dimers, if the C-C60 joints on a single cage are not too close to each other. Large C60 clusters connected by chains each containing only one or two carbon atoms have similar stability to that of constituent dimers,
indicating the possibility to form stable C60-carbon polymers.
Received 17 January 2001 and Received in final form 26 February 2001 |
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Keywords: | PACS 61 48 +c Fullerenes and fullerene-related materials – 61 46 +w Nanoscale materials: clusters nanoparticles nanotubes and nanocrystals – 36 40 Qv Stability and fragmentation of clusters |
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