Chemical Bonding of Transition‐Metal Co 13 Clusters with Graphene

We carried out density functional calculations to study the adsorption of Co 13 clusters on graphene. Several free isomers were deposited at different positions with respect to the hexagonal lattice nodes, allowing us to study even the hcp 2d isomer, which was recently obtained as the most stable on...

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Bibliographic Details
Published in:Chemphyschem 2015-12, Vol.16 (17), p.3700-3710
Main Authors: Alonso‐Lanza, Tomás, Ayuela, Andrés, Aguilera‐Granja, Faustino
Format: Article
Language:English
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Summary:We carried out density functional calculations to study the adsorption of Co 13 clusters on graphene. Several free isomers were deposited at different positions with respect to the hexagonal lattice nodes, allowing us to study even the hcp 2d isomer, which was recently obtained as the most stable one. Surprisingly, the Co 13 clusters attached to graphene prefer icosahedron‐like structures in which the low‐lying isomer is much distorted; in such structures, they are linked with more bonds than those reported in previous works. For any isomer, the most stable position binds to graphene by the Co atoms that can lose electrons. We find that the charge transfer between graphene and the clusters is small enough to conclude that the Co–graphene binding is not ionic‐like but chemical. Besides, the same order of stability among the different isomers on doped graphene is kept. These findings could also be of interest for magnetic clusters on graphenic nanostructures such as ribbons and nanotubes.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201500692