Strong bonding and high spin-polarization of lanthanide atoms on vacancies in graphene
Source abstract
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.
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Research context
OpenAlex topics: Graphene research and applications · Advancements in Battery Materials · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Institute of Applied Physics and Computational Mathematics 1 , Beijing 100088, P.R. China
HEDPS, Center for Applied Physics and Technology, Peking University 2 , Beijing 100871, P.R. China
Beijing Computational Science Research Center 3 , Beijing 100193, P.R. China
Funding
the sub-item of special projects of the National Energy Bureau of China · The Technology and Industry for National Defense of China · National Natural Science Foundation of China
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