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Ab initio theoretical predictions of the equilibrium geometries of $C_{60}, C_{70}, C_{60}H_{60}$ and $C_{60}F_{60}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/12574

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Title: Ab initio theoretical predictions of the equilibrium geometries of $C_{60}, C_{70}, C_{60}H_{60}$ and $C_{60}F_{60}$
Creators: Scuseria, Gustavo E.
Issue Date: 1991
Abstract: The recent development of a technique to obtain $C_{60}$ in macroscopic quantity has originated a flurry of experiments confirming, among other things, the existence of the icosahedral soccer-hall structure for this form of elementary carbon proposed back in 1985. In this $work,^{a}$ the equilibrium geometries and relative stabilities of the hypothetical $C_{60} H_{60}$ and $C_{60} F_{60}$ molecules are predicted at the self-consistent field (SCF) Hartree-Fock (HF) level of theory employing basis sets of double zeta plus polarization (DZP) quality. For $C_{60}$, the geometry was also optimized with a larger triple-zeta plus polarization (TZP) basis set. For $C_{60} F_{60}$, the 1800 basis functions DZP geometry optimization is the largest ab initio Hartree-Fock analytic energy calculation reported to date. Results obtained in this work indicate that both $C_{60} H_{60}$ and $C_{60} F_{60}$ should be observable in the laboratory. Ab initio SCF HF calculations employing basis sets of DZP quality are also reported for $C_{70}$. The $D_{5h}$ rugby-ball shaped equilibrium geometry, obtained via analytic energy derivatives, is reminiscent of $C_{60}$ except for a ring of 10 carbon atoms that give raise to a central band of five hexagons composed of aromatic C-C bonds. The calculated ionization potential of $C_{70}$ (7.6 eV) is in excellent agreement with recent experimental measurements.
URI: http://hdl.handle.net/1811/12574
Other Identifiers: 1991-WE-9
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