Transition metal and rare-earth metal atoms on single-layer graphene: Estimations of the charge transfer and adsorption energy
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A Hamiltonian accounting for s- and d(f)-states of adatoms has been proposed to describe adsorption of atoms of d- and f-metals on single-sheet graphene. It has been shown that s-electrons mainly contribute to the charge transfer Δna between the adatom and graphene substrate. Analytical formulas proposed previously within the M-model of the graphene density of states are used for Δna calculations. To estimate the adsorption energy, a simple analytical expression is proposed. Calculations are performed for 3d-, 4d-, 5d-, and 4f-adatoms. The results of calculations are compared with the data obtained by other authors.
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