Electronic Properties of Bilayer Fullerene Onions

TL;DR

This paper investigates the electronic properties of bilayer fullerene onions by calculating HOMO-LUMO gaps and Fermi level differences using tight binding methods and orbital hybridization analysis.

Contribution

It introduces a combined computational approach to analyze the HOMO-LUMO gaps and Fermi level differences in bilayer fullerene onions.

Findings

HOMO-LUMO gaps were calculated for isolated fullerenes.

Fermi level differences between outer and inner shells were determined.

Results provide insights into the electronic structure of bilayer fullerene onions.

Abstract

The HOMO-LUMO gaps of the bilayer fullerene onions were investigated. For this purpose, the HOMO and LUMO energies were calculated for the isolated fullerenes using the parametrization of the tight binding method with the Harrison-Goodwin modification. Next, the difference of the Fermi levels of the outer and inner shell was calculated by considering the hybridization of the orbitals on the base of the geometric parameters. The results were obtained by the combination of these calculations.