Hybridization-related correction to the jellium model for fullerenes

TL;DR

This paper presents a novel correction to the jellium model for fullerenes, derived from ab initio comparisons, which better accounts for carbon hybridization effects and improves model accuracy.

Contribution

A new pseudopotential correction for the jellium model that incorporates sp2-hybridization effects in fullerenes, enhancing physical realism.

Findings

The correction improves the accuracy of the jellium model for fullerenes.

It accounts for sp2-hybridization effects more effectively than previous models.

The correction is derived from ab initio calculations, linking detailed quantum methods with simplified models.

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.