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arXiv · 1206.5105

Hybridization-related correction to the jellium model for fullerenes

A. V. Verkhovtsev·R. G. Polozkov·V. K. Ivanov·A. V. Korol·A. V. Solov'yov
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Abstract

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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A. V. Verkhovtsev, R. G. Polozkov, V. K. Ivanov, A. V. Korol, A. V. Solov'yov. 2012-06-22. Hybridization-related correction to the jellium model for fullerenes. https://doi.org/10.1088/0953-4075/45/21/215101

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