Pt-3 and Pt-4 clusters on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations

Autor(en)

Piotr Blonski, Juergen Hafner

Abstrakt

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(en)

Computergestützte Materialphysik

Journal

Journal of Chemical Physics

Band

137

Anzahl der Seiten

9

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4737885

Publikationsdatum

2012

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/a467e485-aad1-435b-9c58-d87d8a065e9f