Functionalization of graphene with transition metals | Zendy

Zólyomi V. | Zendy; Rusznyák Á. | Zendy; Koltai J. | Zendy; Kürti J. | Zendy; Lambert C. J. | Zendy

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Functionalization of graphene with transition metals

Author(s) -

Zólyomi V.,

Rusznyák Á.,

Koltai J.,

Kürti J.,

Lambert C. J.

Publication year - 2010

Publication title -

physica status solidi (b)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.51

H-Index - 109

eISSN - 1521-3951

pISSN - 0370-1972

DOI - 10.1002/pssb.201000168

Subject(s) - graphene , transition metal , materials science , carbon fibers , density functional theory , atom (system on chip) , chemical physics , electron transfer , electron , carbon atom , surface modification , nanotechnology , atomic physics , computational chemistry , chemistry , physics , composite material , organic chemistry , quantum mechanics , catalysis , composite number , alkyl , computer science , embedded system

We study the strength of the binding of 4d and 5d transition metals on a graphene sheet in the limit of low‐ and high‐coverage using first principles density functional theory. A database of the binding energies is presented. Our results show that Mo, Hf, Ta, and W bind strongest to the graphene sheet. We find a charge transfer of ≈0.01 electrons per carbon atom from the transition metal to the graphene sheet.

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