Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene
AU - Zolyomi, V.
AU - Rusznyak, A.
AU - Kurti, J.
AU - Lambert, C. J.
PY - 2010/11/4
Y1 - 2010/11/4
N2 - 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.
AB - 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.
U2 - 10.1021/jp107669b
DO - 10.1021/jp107669b
M3 - Journal article
VL - 114
SP - 18548
EP - 18552
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
SN - 1932-7447
IS - 43
ER -