Strong bonding and high spin-polarization of lanthanide atoms on vacancies in graphene

The atomic structures, adsorption energies, and spin polarizations of lanthanide (Ln = La-Gd) atoms adsorbed on the single and double vacancies in graphene are investigated systematically by the first-principles calculations. The calculations show that the Ln atoms adsorb on the centers of the vacancies with large adsorption energies, in the range of 3.57 ∼ 8.45 eV. The adsorbed Ln atoms also dope a large number of electrons into the graphene. Most of the Ln atoms are highly spin-polarized. The strong adsorption and high spin polarization gives these systems potential application in spintronic and catalyst materials.