by Zólyomi, V., Rusznyák, Á., Koltai, J., Kürti, J. and Lambert, C. J.
Abstract:
We study the strength of the binding of 4d and 5d transition metals on a graphene sheet in the limit of low- and high-coverage using first principles density functional theory. A database of the binding energies is presented. Our results show that Mo, Hf, Ta, and W bind strongest to the graphene sheet. We find a charge transfer of ≈0.01 electrons per carbon atom from the transition metal to the graphene sheet.
Reference:
Functionalization of graphene with transition metals (Zólyomi, V., Rusznyák, Á., Koltai, J., Kürti, J. and Lambert, C. J.), In physica status solidi (b), volume 247, 2010.
Bibtex Entry:
@article{zolyomi_functionalization_2010,
title = {Functionalization of graphene with transition metals},
volume = {247},
copyright = {Copyright © 2010 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
issn = {1521-3951},
url = {http://onlinelibrary.wiley.com/doi/10.1002/pssb.201000168/abstract},
doi = {10.1002/pssb.201000168},
abstract = {We study the strength of the binding of 4d and 5d transition metals on a graphene sheet in the limit of low- and high-coverage using first principles density functional theory. A database of the binding energies is presented. Our results show that Mo, Hf, Ta, and W bind strongest to the graphene sheet. We find a charge transfer of ≈0.01 electrons per carbon atom from the transition metal to the graphene sheet.},
language = {en},
number = {11-12},
urldate = {2013-05-07},
journal = {physica status solidi (b)},
author = {Zólyomi, V. and Rusznyák, Á. and Koltai, J. and Kürti, J. and Lambert, C. J.},
year = {2010},
keywords = {adsorption, binding energy, functionalization, graphene, transition metals},
pages = {2920--2923},
file = {Snapshot:/home/koltai/.zotero/zotero/e95q5zt4.default/zotero/storage/HP728EQ4/abstract.html:text/html}
}