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Defined as the distance between the most pyramidalized carbon atom of the central 5-membered ring (bottom) and a mean plane determined by the three highest carbon atoms on the rim of a buckybowl (top)
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Defined as the distance between the most pyramidalized carbon atom of the central 5-membered ring (bottom) and a mean plane determined by the three highest carbon atoms on the rim of a buckybowl (top).
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77957713666
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note
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Full geometry optimizations for nonplanar polyaromatic systems were performed at the density functional theory level using the hybrid Perdew-Burke-Ernzerhof parameter-free exchange-correlation functional (PBE0) with the 6-31G(d) basis sets for all atoms. Dipole moments were calculated after the single-point calculations were performed with the extended 6-311G(d,p) basis sets for all atoms. All calculations were carried out in the frame of the PC GAMESS program suite (v.7.1.9, http://classic.chem.msu.su/gran/gamess/index. html).
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The volume per C atom corresponds to the volume of the unit cell divided by the number of C atoms in it
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The volume per C atom corresponds to the volume of the unit cell divided by the number of C atoms in it.
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