Pt on graphene monolayers supported on a Ni(111) substrate: relativistic density-functional calculations

The Journal of Chemical Physics
Piotr Błoński, Jürgen Hafner

Abstract

The structural, energetic, and magnetic properties of Pt atoms and dimers adsorbed on a Ni-supported graphene layer have been investigated using density-functional calculations, including the influence of dispersion forces and of spin-orbit coupling. Dispersion forces are found to be essential to stabilize a chemisorbed graphene layer on the Ni(111) surface. The presence of the Ni-substrate leads not only to a stronger interaction of Pt atoms and dimers with graphene but also to a locally increased binding between graphene and the substrate and a complex reconstruction of the adlayer. The stronger binding of the dimer also stabilizes a flat adsorption geometry in contrast to the upright geometry on a free-standing graphene layer. These effects are further enhanced by dispersion corrections. Isolated Pt adatoms and flat dimers are found to be non-magnetic, while an upright Pt dimer has strongly anisotropic spin and orbital moments. For the clean C/Ni(111) system, we calculate an in-plane magnetic anisotropy, which is also conserved in the presence of isolated Pt adatoms. Surprisingly, upright Pt-dimers induce a re-orientation of the easy magnetic axis to a direction perpendicular to the surface, in analogy to Pt(2) on a free-sta...Continue Reading

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Jan 26, 2011·The Journal of Chemical Physics·Piotr BłońskiJürgen Hafner
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Apr 26, 2011·The Journal of Chemical Physics·Piotr Błoński, Jürgen Hafner
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Citations

Jul 5, 2013·The Journal of Chemical Physics·Patanachai JanthonFrancesc Illas
Mar 22, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Piotr Błoński, Jürgen Hafner
Aug 29, 2014·Physical Chemistry Chemical Physics : PCCP·Petr LazarMichal Otyepka
Jul 8, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yuriy Dedkov, Elena Voloshina
Jul 31, 2014·Physical Chemistry Chemical Physics : PCCP·Mehdi MahmoodiniaYi-An Zhu
Mar 12, 2013·Journal of Chemical Theory and Computation·Jaroslav GranatierPavel Hobza

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Methods Mentioned

BETA
x-ray photoelectron
x-ray
circular dichroism

Software Mentioned

Vienna
VASP

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