Hybridization-related correction to the jellium model for fullerenes
Atomic and Molecular Clusters
2016-10-07 v2
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.
Keywords
Cite
@article{arxiv.1206.5105,
title = {Hybridization-related correction to the jellium model for fullerenes},
author = {A. V. Verkhovtsev and R. G. Polozkov and V. K. Ivanov and A. V. Korol and A. V. Solov'yov},
journal= {arXiv preprint arXiv:1206.5105},
year = {2016}
}
Comments
16 pages, 10 figures