Carbon clusters near the crossover to fullerene stability

Abstract

The thermodynamic stability of structural isomers of ${\mathrm{C}}_{24}$, ${\mathrm{C}}_{26}$, ${\mathrm{C}}_{28}$ and ${\mathrm{C}}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic ordering of the different isomers depends sensitively on the treatment of electron correlation. Fixed-node diffusion quantum Monte Carlo calculations predict that a ${\mathrm{C}}_{24}$ isomer is the smallest stable graphitic fragment and that the smallest stable fullerenes are the ${\mathrm{C}}_{26}$ and ${\mathrm{C}}_{28}$ clusters with ${\mathrm{C}}_{2v}$ and ${\mathrm{T}}_d$ symmetry, respectively. These results support proposals that a ${\mathrm{C}}_{28}$ solid could be synthesized by cluster deposition.

4 pages, includes 4 figures. For additional graphics, online paper and related information see http://www.tcm.phy.cam.ac.uk/~prck2

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