6533b7ddfe1ef96bd127481f
RESEARCH PRODUCT
Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene
Dario DucaRoberto SchimmentiAntonio PrestianniFrancesco FerranteRemedios Cortesesubject
DiffusionNucleationSurfaces Coatings and Film02 engineering and technology010402 general chemistry01 natural scienceslaw.inventionMetalComputational chemistrylawPhysical and Theoretical ChemistryBimetallic stripChemistryGrapheneElectronic Optical and Magnetic Material021001 nanoscience & nanotechnologyAffinities0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsGeneral EnergyEnergy (all)Heteronuclear moleculeChemical physicsvisual_artvisual_art.visual_art_mediumDensity functional theory0210 nano-technologydescription
Nucleation of homo- (Ni, Pd, Re, Pt) and heterometallic (Ni–Pd, Re–Pt) clusters on monovacancy sites of a graphene sheet has been investigated by means of periodic density functional theory calculations. It is shown that a vacant site in graphene is an effective nucleation center for both the monometallic and bimetallic clusters, whose characteristics are described in terms of structural distortions, nucleation energetics, affinities between different metal atoms, metal–carbon interactions, and ease of diffusion of metal atoms on graphene.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-06-01 |