Electronic transport, structure, and energetics of endohedral Gd@C82 metallofullerenes

TL;DR

This study investigates the electronic structure and transport properties of Gd@C82 metallofullerene using density functional theory and the Landauer-Buttiker formalism, revealing how Gd insertion affects structure, charge distribution, and conductivity.

Contribution

It provides detailed insights into the structure, charge transfer, and transport behavior of Gd@C82, highlighting the impact of Gd on the fullerene's electronic properties.

Findings

Gd atom prefers a specific position below the C-C bond on the C2 axis.

Gd insertion deforms the C82 cage and localizes charge on nearby carbon atoms.

Gd@C82 has reduced conductivity compared to empty C82, unaffected by Gd's spin state.

Abstract

Electronic structure and transport properties of the fullerene C$_{82}$ and the metallofullerene Gd@C$_{82}$ are investigated with density functional theory and the Landauer-Buttiker formalism. The ground state structure of Gd@C$_{82}$ is found to have the Gd atom below the C-C bond on the C$_2$ molecular axis of C$_{82}$. Insertion of Gd into C$_{82}$ deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the C$_{82}$ cage, with the transferred Gd electron density localized mainly on the nearest carbon atoms. This charge localization reduces some of the conducting channels for the transport, causing a reduction in the conductivity of the Gd@C$_{82}$ species relative to the empty C$_{82}$ molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom.