First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene

Zolyomi, V. and Rusznyak, A. and Kurti, J. and Lambert, C. J. (2010) First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene. The Journal of Physical Chemistry C, 114 (43). pp. 18548-18552. ISSN 1932-7447

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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.

Item Type:
Journal Article
Journal or Publication Title:
The Journal of Physical Chemistry C
Uncontrolled Keywords:
?? physicssurfaces, coatings and filmsenergy(all)physical and theoretical chemistryelectronic, optical and magnetic materialsqc physics ??
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Deposited On:
16 Jul 2012 09:07
Last Modified:
16 May 2024 01:32