Abstract
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.
Highlights
Graphene possesses high thermal conductivity,[1,2] large electron mobility,[3,4] strong mechanical strength,[5] and massless low-energy quasiparticles.[6]
Through first-principles calculations, we find that Eu-DVG possesses a magnetic moment of 7 μB
These are on the top of the vacancy center (VD), on the large hollow site (LD), on the small hollow site (SD), and on the corner atom (CD)
Summary
Graphene possesses high thermal conductivity,[1,2] large electron mobility,[3,4] strong mechanical strength,[5] and massless low-energy quasiparticles.[6]. The adsorption of TM atoms on graphene has been extensively studied. Adsorption energies on pristine graphene are relatively small, ranging from 0.2 to 1.5 eV for 3-d TM atoms. This increases to 1.5 to 8.2 eV when the TM atoms are adsorbed on graphene vacancies. Most resulting MA-graphene systems are spin-polarized,[17,18] and they have various potential applications. They are ideal systems for studying the unconventional Kondo physics,[19,20,21,22] and can be used as basic materials for the design of spintronics. The high adsorption energy ensures good stability of the resulting system, and the high surface area maximizes the catalytic reactivity.[23]
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