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arxiv: 1206.5105 · v2 · pith:OV7XNC6Znew · submitted 2012-06-22 · ⚛️ physics.atm-clus

Hybridization-related correction to the jellium model for fullerenes

classification ⚛️ physics.atm-clus
keywords correctionjelliummodelaccuratecalculationfullerenespseudopotentialaccount
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We introduce a new type of correction for a more accurate description of fullerenes within the spherically symmetric jellium model. This correction represents a pseudopotential which originates from the comparison between an accurate ab initio calculation and the jellium model calculation. It is shown that such a correction to the jellium model allows one to account, at least partly, for the sp2-hybridization of carbon atomic orbitals. Therefore, it may be considered as a more physically meaningful correction as compared with a structureless square-well pseudopotential which has been widely used earlier.

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