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

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

2009-02-18

arxiv.org/abs/0902.3218v1

Physics

Atomic and Molecular Clusters

15 pages, 2 figures

Scientific paper

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.

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