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Calculations of the polarisation energies of charges in fullerene crystals

✍ Scribed by A. Eilmes; R. W. Munn; C. Trolliet

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 347 KB
Volume: 6
Category: Article
ISSN: 1616-301X
DOI: 10.1002/(sici)1099-0712(199609)6:5/6<293::aid-amo253>3.0.co;2-v

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✦ Synopsis

The Fourier transform method was used to calculate polarisation energies in the face-centred cubic and simple cubic phases of fullerene C, crystals, in both the point-molecule approximation and the submolecule treatment. The single-charge polarisation energies and the screened Coulomb stabilisation energies for the two lowest charge transfer states differ little between the two phases and confirm earlier estimates. The calculations also entail deducing the molecular polarisability from the crystal dielectric constant and provide an analysis of atomic polarisability contributions which occur in three different sets even in suitable local axes.

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