Ni Clusters Embedded in Multivacancy Graphene Substrates

ORAZI, V.; AMBRUSI, R.E.; MORELLI A.G.; MARCHETTI, J.M.; ALFREDO JUAN; PRONSATO M.E.

Chile- Mexico- Evento Online

Conferencia; 2020 Express Conference on the Physics of Materials and its application in Energy and Environment; 2020

Graphene is a material composed only of carbon atoms with a honeycomb structure, where electrons that interacwith the lattice periodic potential behave as massless Dirac fermions. This particular feature leads to a lineadispersion relationship between the π and π* bands at the Fermi energy near the point K, which is described btouching Dirac cones at the Fermi level [1], having as a zero‐gap semiconductor behavior without magnetic momenDoping graphene can lead to the aperture of a band gap and interesting changes in its electronic structure that cainduce different applications for graphene materials.TM atoms bind with C atoms via strong covalent bonds, so they can act as effective substitutional dopants [2However, because the TM?TM interaction is much stronger than the TM‐host materials, TM atoms tend to formclusters on the sheet surface, for that reason to achieve a high dispersion of the metal the introduction of defects likvacancies are necessary. This property is fundamental for the adsorption process like the enhancement in for COadsorption capacity by depositing Ni clusters onto defective graphene surfaces [3] or hydrogen storage.In the present study, we analyzed the interactions of small Ni4 cluster embedded in graphene multivacancy systemand its structural stability based on systems with various numbers of vacancies and configurations. The banstructures as well as magnetic and electronic properties were included.