title: Chemical Bonding of Transition-Metal Co13 Clusters with Graphene.
abstract: We carried out density functional calculations to study the adsorption of Co13 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 Co13 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.
authors.affiliation: Centro de Física de Materiales CFM-MPC CSIC-UPV/EHU, Donostia International Physics Center (DIPC), Departamento de Física de Materiales, Fac. de Químicas, UPV-EHU, 20018, San Sebastián, Spain. tomas_alonso001@ehu.eus.
authors.forename: Tomás
authors.initials: T
authors.lastname: Alonso-Lanza
authors.affiliation: Centro de Física de Materiales CFM-MPC CSIC-UPV/EHU, Donostia International Physics Center (DIPC), Departamento de Física de Materiales, Fac. de Químicas, UPV-EHU, 20018, San Sebastián, Spain.
authors.forename: Andrés
authors.initials: A
authors.lastname: Ayuela
authors.affiliation: Centro de Física de Materiales CFM-MPC CSIC-UPV/EHU, Donostia International Physics Center (DIPC), Departamento de Física de Materiales, Fac. de Químicas, UPV-EHU, 20018, San Sebastián, Spain.|Instituto de Física, Universidad Autónoma de San Luis de Potosí, 78000, San Luis Potosí S.L.P., México.
authors.forename: Faustino
authors.identifier: http://orcid.org/0000-0002-8925-3180
authors.initials: F
authors.lastname: Aguilera-Granja
mesh_terms: D003035:Cobalt / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D003035:Cobalt; D006108:Graphite
keywords: adsorption; cobalt; density functional calculations; graphene; magnetic properties