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Ortho and Para Hydrogen Dimers on G/SiC(0001): Combined STM and DFT Study

AuthorsMerino-Mateo, Pablo ; Švec, Martin ; Martínez, José I. ; Mutombo, Pingo; González, C.; Martín-Gago, José A. ; Andrés, Pedro L. de ; Jelinek, Pavel
Issue Date8-Dec-2014
PublisherAmerican Chemical Society
CitationLangmuir 31(1): 233-239 (2014)
AbstractThe hydrogen (H) dimer structures formed upon room-temperature H adsorption on single layer graphene (SLG) grown on SiC(0001) are addressed using a combined theoretical–experimental approach. Our study includes density functional theory (DFT) calculations for the full (6√3 × 6√3)R30° unit cell of the SLG/SiC(0001) substrate and atomically resolved scanning tunneling microscopy images determining simultaneously the graphene lattice and the internal structure of the H adsorbates. We show that H atoms normally group in chemisorbed coupled structures of different sizes and orientations. We make an atomic scale determination of the most stable experimental geometries, the small dimers and ellipsoid-shaped features, and we assign them to hydrogen adsorbed in para dimers and ortho dimers configuration, respectively, through comparison with the theory.
Publisher version (URL)http://dx.doi.org/10.1021/la504021x
Appears in Collections:(ICMM) Artículos
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