The intermolecular potential for solid fullerene is calculated within the Gordon-Kim statistical approach. The isotropic part of the potential agrees semi-quantitatively with experimental data. For the orientationally ordered Pa3BAR phase, two energy minima are predicted at setting angles of 23-degrees and 87-degrees, close to those experimentally found. The electrostatic interaction is shown to be significantly affected by overlap effects at intermolecular separations typical of the solid phases.
ANISOTROPIC-C60-C60 INTERMOLECULAR POTENTIAL
LA ROCCA, Giuseppe Carlo
1994
Abstract
The intermolecular potential for solid fullerene is calculated within the Gordon-Kim statistical approach. The isotropic part of the potential agrees semi-quantitatively with experimental data. For the orientationally ordered Pa3BAR phase, two energy minima are predicted at setting angles of 23-degrees and 87-degrees, close to those experimentally found. The electrostatic interaction is shown to be significantly affected by overlap effects at intermolecular separations typical of the solid phases.File in questo prodotto:
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