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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
Abstract 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.