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

Peter R. Taylor; Eric Bylaska; John H. Weare; Ryoichi Kawai

doi:10.1016/0009-2614(95)00161-v

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arXiv · chem-ph/9409001

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

Peter R. Taylor·Eric Bylaska·John H. Weare·Ryoichi Kawai

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Abstract

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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Peter R. Taylor, Eric Bylaska, John H. Weare, Ryoichi Kawai. 1994-11-04. C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations. https://doi.org/10.1016/0009-2614(95)00161-v

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