First principles study of the binding of 4d and 5d transition metals to graphene

V. Zólyomi, Á Rusznyák, J. Kürti, C. J. Lambert

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

We study the strength of the binding of 4d and 5d transition metals on a graphene sheet in the limit of high-coverage using first principles density functional theory. A database of the binding energies is presented. Our results show that the elements with low or near-half occupation of the d shell bind strongest to the graphene sheet. We find a transfer of electrons from the transition metal to the graphene sheet; the charge transfer decreases with increasing d shell occupation. Motivated by the strong binding to Hf we also study the binding of graphene to the Hf rich surface of HfO2. The predicted binding energy of -0.18 eV per C atom when coupled with the existing integration of HfO2 into Si-based CMOS devices suggests a new route to integrating graphene with silicon, allowing for an integration of graphene-based nanoelectronic components into existing silicon-based technology.

Original languageEnglish
Pages (from-to)18548-18552
Number of pages5
JournalJournal of Physical Chemistry C
Volume114
Issue number43
DOIs
Publication statusPublished - Nov 4 2010

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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