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

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First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene. / Zolyomi, V.; Rusznyak, A.; Kurti, J.; Lambert, C. J.

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

Research output: Contribution to journalJournal articlepeer-review

Harvard

Zolyomi, V, Rusznyak, A, Kurti, J & Lambert, CJ 2010, 'First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene', The Journal of Physical Chemistry C, vol. 114, no. 43, pp. 18548-18552. https://doi.org/10.1021/jp107669b

APA

Zolyomi, V., Rusznyak, A., Kurti, J., & 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), 18548-18552. https://doi.org/10.1021/jp107669b

Vancouver

Zolyomi V, Rusznyak A, Kurti J, Lambert CJ. First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene. The Journal of Physical Chemistry C. 2010 Nov 4;114(43):18548-18552. https://doi.org/10.1021/jp107669b

Author

Zolyomi, V. ; Rusznyak, A. ; Kurti, J. ; Lambert, C. J. / First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene. In: The Journal of Physical Chemistry C. 2010 ; Vol. 114, No. 43. pp. 18548-18552.

Bibtex

@article{e407131ddf644e608ce2713371fc6cac,
title = "First Principles Study of the Binding of 4d and 5d Transition Metals to Graphene",
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.",
author = "V. Zolyomi and A. Rusznyak and J. Kurti and Lambert, {C. J.}",
year = "2010",
month = nov,
day = "4",
doi = "10.1021/jp107669b",
language = "English",
volume = "114",
pages = "18548--18552",
journal = "The Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "43",

}

RIS

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 -