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Transition metal and rare-earth metal atoms on single-layer graphene: Estimations of the charge transfer and adsorption energy

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Abstract

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 Δn a between the adatom and graphene substrate. Analytical formulas proposed previously within the M-model of the graphene density of states are used for Δn a 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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Authors and Affiliations

  1. Ioffe Physical-Technical Institute, Russian Academy of Sciences, Politekhnicheskaya ul. 26, St. Petersburg, 194021, Russia

    S. Yu. Davydov

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Correspondence to S. Yu. Davydov.

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Original Russian Text © S.Yu. Davydov, 2013, published in Fizika Tverdogo Tela, 2013, Vol. 55, No. 7, pp. 1433–1440.

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Davydov, S.Y. Transition metal and rare-earth metal atoms on single-layer graphene: Estimations of the charge transfer and adsorption energy. Phys. Solid State 55, 1536–1544 (2013). https://doi.org/10.1134/S1063783413070093

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