Structural, Magnetic, and Electronic Properties of the Monometallofullerene Gd@C_82 : Theory

TL;DR

This study uses advanced density functional theory to analyze the structural, electronic, and magnetic properties of Gd@C_82, explaining the reduced magnetic moment through hybridization effects.

Contribution

It provides a theoretical explanation for the magnetic moment reduction in Gd@C_82 based on hybridization and antiferromagnetic coupling, advancing understanding of endohedral metallofullerenes.

Findings

Reduced magnetic moment explained by hybridization

Antiferromagnetic coupling between Gd-4f and carbon states

Theoretical insights into electronic structure of Gd@C_82

Abstract

The structural, electronic, and magnetic properties of Gd@C_82 endohedral metallofullerene have been studied by employing on-site correlation corrected, scalar-relativistic and full-relativistic density functional theory within the local density and generalized gradient approximations. The experimentally observed reduction of the magnetic moment of Gd@C_82 with respect to that of a free Gd^+3 ion can be explained by a tiny hybridization between unoccupied Gd-4f states and carbon-pi states, resulting in a generic antiferromagnetic coupling of the Gd-4f spin with the remaining unpaired spin in the hybridized molecular orbital.