Ortho and para hydrogen dimers on G/SiC(0001): combined STM and DFT study

0456658 - FZÚ 2016 RIV US eng J - Journal Article
Merino, P. - Švec, Martin - Martinez, J.I. - Mutombo, Pingo - González, C. - Martín-Gago, J.A. - de Andres, P.L. - Jelínek, Pavel
Ortho and para hydrogen dimers on G/SiC(0001): combined STM and DFT study.
Langmuir. Roč. 31, č. 1 (2015), s. 233-239. ISSN 0743-7463
R&D Projects: GA ČR(CZ) GA14-02079S
Institutional support: RVO:68378271
Keywords : epitaxial graphene * atomic-hydrogen * graphite * interface
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.993, year: 2015

The 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 root 3 x 6v3)R30 degrees 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.
Permanent Link: http://hdl.handle.net/11104/0257153