C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations
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, 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)
Cite
@article{arxiv.chem-ph/9409001,
title = {C20: Fulleren, Bowl or Ring? New Results from Coupled-Cluster Calculations},
author = {Peter R. Taylor and Eric Bylaska and John H. Weare and Ryoichi Kawai},
journal= {arXiv preprint arXiv:chem-ph/9409001},
year = {2009}
}
Comments
4 pages. one postscript figure included. Revtex and psfig. A complete postscript file including figures is availabel via anonymous ftp at ftp://ftp.phy.uab.edu/pub/publications/kawai/RK-94-02.ps