Functionalization of graphene with transition metals

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 she...

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Veröffentlicht in:	Physica Status Solidi (b) 2010-12, Vol.247 (11-12), p.2920-2923
Hauptverfasser:	Zólyomi, V., Rusznyák, Á., Koltai, J., Kürti, J., Lambert, C. J.
Format:	Artikel
Sprache:	eng
Schlagworte:	adsorption Binding binding energy Carbon Charge transfer Condensed matter: structure, mechanical and thermal properties Density functional theory Exact sciences and technology functionalization Graphene Physics Sheet metal Solid surfaces and solid-solid interfaces Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) Transition metals
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Beschreibung
Zusammenfassung:	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.
ISSN:	0370-1972 1521-3951 1521-3951
DOI:	10.1002/pssb.201000168