1996/12/31 by S. Schwegmann, A.P. Seitsonen, A. P. Seitsonen +5
Chemical Engineering · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Adsorption #Advanced Chemical Physics Studies #Ammonia Synthesis and Nitrogen Reduction #Binding energy #Bond length #Boron and Carbon Nanomaterials Research #Diffraction #Electron diffraction #Energetics #Nitrogen #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/s0009-2614(96)01394-2
17 pages, 5 figures. Submitted to Chem. Phys. Lett. (October 10, 1996)
openalex publication_date 1997/01/01 · arxiv created 1997/03/04 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The local adsorption geometries of the (2x2)-N and the (sqrt(3)x sqrt(3))R30o -N phases on the Ru(0001) surface are determined by analyzing low-energy electron diffraction (LEED) intensity data. For both phases, nitrogen occupies the threefold hcp site. The nitrogen sinks deeply into the top Ru layer resulting in a N-Ru interlayer distance of 1.05 AA and 1.10 AA in the (2x2) and the (sqrt(3)x sqrt(3))R30o unit cell, respectively. This result is attributed to a strong N binding to the Ru surface (Ru--N bond length = 1.93 AA) in both phases as also evidenced by ab-initio calculations which revealed binding energies of 5.82 eV and 5.59 eV, respectively.