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Functionalization of graphene with transition metals

Research output: Contribution to Journal/MagazineJournal articlepeer-review

<mark>Journal publication date</mark>1/12/2010
<mark>Journal</mark>physica status solidi (b)
Issue number11-12
Number of pages4
Pages (from-to)2920-2923
Publication StatusPublished
<mark>Original language</mark>English


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.

Bibliographic note

24th International Winterschool on Electronic Properties of Novel Materials - Molecular Nanostructures (IWEPNM 2010), Tirol, AUSTRIA, MAR 06-13, 2010