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• W2076757970 abstract "We report ab initio calculations of zirconium-coated graphene sheets at several coverages and geometries. We calculate adsorption properties, such as distances and the Zr/graphene binding energies. When increasing the Zr/C coverage ratio, the binding energies show that the Zr atoms have a trend to cluster. The most stable Zr/C coverage corresponds to 0.375, which has no stress between the zirconium and graphene layer. The Zr-graphene binding involves charge transfer to graphene which comes from the $5s$ orbital of Zr and depends on the coverage. We also calculate the diffusion-energy barriers on graphene for the single atom and the ${text{Zr}}_{3}$ trimer and we see that the ${text{Zr}}_{3}$ cluster is a faster diffusion unit. We also estimate that the Zr diffusion energy between two substitutional positions is at least 4 eV, which is large enough to fix Zr atoms bound to C vacancies at actual temperatures in high-resolution transmission electronic microscopy experiments." @default.
• W2076757970 created "2016-06-24" @default.
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• W2076757970 date "2009-07-30" @default.
• W2076757970 modified "2023-10-17" @default.
• W2076757970 title "<i>Ab initio</i>calculations of zirconium adsorption and diffusion on graphene" @default.
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• W2076757970 doi "https://doi.org/10.1103/physrevb.80.045428" @default.
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