C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations

Details C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations

1994-09-18

arxiv.org/abs/chem-ph/9409001v2

Physics

Chemical Physics

4 pages. one postscript figure included. Revtex and psfig. A complete postscript file including figures is availabel via anony

Scientific paper

10.1016/0009-2614(95)00161-V

Contrary to recent experimental evidence suggesting that the monocyclic ring is the most stable 20-atom carbon species, highly accurate calculations convincingly predict that the smallest fullerene, the dodecahedron C$_{20}$, has the lowest energy. A related corannulene-like bowl is nearly degenerate in energy to the fullerene. Thermodynamic considerations suggest that at formation temperatures of around 700 K the bowl should be the dominant species. The recent application of gradient corrections to LDA which supported the ring structure is qualitatively in error. (RK-94-02)

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