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Pt on graphene monolayers supported on a Ni(111) substrate: relativistic density-functional calculations.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Błoński, Piotr Hafner, Jürgen |
| Copyright Year | 2012 |
| 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-standing graphene layer and to the axial anisotropy of a gas-phase Pt(2) dimer. |
| Starting Page | 074701 |
| Ending Page | 074701 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.3684891 |
| Alternate Webpage(s) | http://www.cms.tuwien.ac.at/media/pdf/publications/jcp-136-074701-2012.pdf |
| PubMed reference number | 22360257 |
| Alternate Webpage(s) | https://doi.org/10.1063/1.3684891 |
| Journal | Medline |
| Volume Number | 136 |
| Issue Number | 7 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
