Pt-3 and Pt-4 clusters on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations
- Author(s)
- Piotr Blonski, Juergen Hafner
- Abstract
Density-functional theory including spin-orbit coupling and corrections for dispersion forces has been used to investigate the structural and magnetic properties of Pt-3 and Pt-4 clusters deposited on a graphene layer supported on a Ni(111) substrate. It is shown that the strong interaction of the Pt atoms with the Ni-supported graphene stabilizes a flat triangular and a slightly bent rhombic structure of the clusters. Pt atoms are located nearly on top of the C atoms of the graphene layer, slightly shifted towards the bridge positions because the Pt-Pt distances are larger than the C-C distances of the graphene sheet lattice-matched to the Ni support. The strong interaction with the substrate leads to a substantial reduction of both the spin and orbital moments of the Pt atoms, not only compared to the clusters in the gas-phase, but also compared to those adsorbed on a freestanding graphene layer. The trends in the magnetic moments and in the magnetic anisotropy of the cluster/substrate complex have been analyzed and it is demonstrated that the anisotropy is dominated by the Ni support.
- Organisation(s)
- Computational Materials Physics
- Journal
- Journal of Chemical Physics
- Volume
- 137
- No. of pages
- 9
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4737885
- Publication date
- 2012
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/pt3-and-pt4-clusters-on-graphene-monolayers-supported-on-a-ni111-substrate-relativistic-densityfunctional-calculations(a467e485-aad1-435b-9c58-d87d8a065e9f).html