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

36 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

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Graphene
Transition metals
graphene
transition metals
Silicon
Binding energy
occupation
binding energy
Nanoelectronics
silicon
Density functional theory
Charge transfer
CMOS
routes
charge transfer
density functional theory
Atoms
Electrons
atoms

ASJC Scopus subject areas

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

Cite this

First principles study of the binding of 4d and 5d transition metals to graphene. / Zólyomi, V.; Rusznyák, Á; Kürti, J.; Lambert, C. J.

In: Journal of Physical Chemistry C, Vol. 114, No. 43, 04.11.2010, p. 18548-18552.

Research output: Contribution to journalArticle

Zólyomi, V. ; Rusznyák, Á ; Kürti, J. ; Lambert, C. J. / First principles study of the binding of 4d and 5d transition metals to graphene. In: Journal of Physical Chemistry C. 2010 ; Vol. 114, No. 43. pp. 18548-18552.
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