2022   01   en   p.29-32 S.O. Mammadova, S.S. Huseynova, A.Y. Sharifli,
The geometric structure and magnetic properties of Li adsorbed on monolayer graphene


We report the structural, electronic and magnetic properties of Liα and single Li atom adsorbed on graphene supercell. The effect of the adsorption states for these atoms on 5×5 graphene supercell and with carbon vacancy on the value of the magnetic moment is studied. The total magnetic moments of supercells and local magnetic moments formed in the vicinity of vacancy carbon atoms are calculated. It was found that Li adsorbed on 5×5 graphene supercells with vacancies exhibit ferromagnetic spin ordering. Using the calculations of the adsorption energy in these structures, its dependence on the deformation of the graphene cell is investigated.

Keywords: graphene supercells, Li adsorbed graphene, Atomistix ToolKit software package, local spin density approximation
PACS: 31.15.E.-, 71.15.Nc, 75.50.Gg, 81.05.ue

Received: 19.01.2022


Institute of Physics, Azerbaijan National Academy of Sciences, AZ1143 Baku, Azerbaijan

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