Spin and orbital magnetism of exohedral fullerene doped with single transition metal atom (Sc-Ni): A relativistic density functional theory study

Abstract

Relativistic density functional theory calculations have been implemented to study the structural configurations, electronic and magnetic properties of exohedral 3d transition metal atoms doping on C60 fullerene (TM-C60) by a full potential local orbital method. The calculated binding energies revealed that the TM-C60 molecules are energetically stable in all adsorption sites. We also found that the TM-doped exohedral C60 complexes are more reactive than pure C60 fullerene. The spin and orbital magnetic moments were also determined. We have indicated that in all of the five adsorption sites, exohedral TM-C60 molecules (except for Ni-C60) are magnetized. Our magnetic calculations show that the total spin magnetic moments of TM-C60 molecules mainly come from the TM atoms. We found that the spin magnetic moments of adsorbed TM atoms in exohedral doping C60 fullerene from Sc to Mn (HH adsorption site) and for Sc to Cr (HP and P adsorption sites) are greater than their free states. Our calculations suggest that exohedral doping 3d TM-C60 complexes can almost maintain spin magnetic moments. We have indicated that the magnetic properties of exohedral TM-C60 molecules change in the presence of spin–orbit coupling. Significant orbital contributions to magnetic moments are recognized in these configurations while the spin moments are unaffected. We found that Co in exohedral doping of C60 fullerene shows a robust orbital moment in all the five adsorption sites.