dorsal/arxiv
View SchemaCarbon clusters near the crossover to fullerene stability
| Authors | P. R. C. Kent, M. D. Towler, R. J. Needs, G. Rajagopal |
|---|---|
| Categories | |
| ArXiv ID | physics/9909037 |
| URL | https://arxiv.org/abs/physics/9909037 |
| DOI | 10.1103/PhysRevB.62.15394 |
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.
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"abstract": "The thermodynamic stability of structural isomers of $\\mathrm{C}_{24}$,\n$\\mathrm{C}_{26}$, $\\mathrm{C}_{28}$ and $\\mathrm{C}_{32}$, including\nfullerenes, is studied using density functional and quantum Monte Carlo\nmethods. The energetic ordering of the different isomers depends sensitively on\nthe treatment of electron correlation. Fixed-node diffusion quantum Monte Carlo\ncalculations predict that a $\\mathrm{C}_{24}$ isomer is the smallest stable\ngraphitic fragment and that the smallest stable fullerenes are the\n$\\mathrm{C}_{26}$ and $\\mathrm{C}_{28}$ clusters with $\\mathrm{C}_{2v}$ and\n$\\mathrm{T}_{d}$ symmetry, respectively. These results support proposals that a\n$\\mathrm{C}_{28}$ solid could be synthesized by cluster deposition.",
"arxiv_id": "physics/9909037",
"authors": [
"P. R. C. Kent",
"M. D. Towler",
"R. J. Needs",
"G. Rajagopal"
],
"categories": [
"physics.atm-clus",
"cond-mat"
],
"doi": "10.1103/PhysRevB.62.15394",
"title": "Carbon clusters near the crossover to fullerene stability",
"url": "https://arxiv.org/abs/physics/9909037"
},
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