The Adsorption of Atomic Nitrogen on Ru(0001): Geometry and Energetics

Details The Adsorption of Atomic Nitrogen on Ru(0001): Geometry and Energetics The Adsorption of Atomic Nitrogen on Ru(0001): Geometry and Energetics

1996-12-02

arxiv.org/abs/cond-mat/9612024v2

Physics

Condensed Matter

Materials Science

17 pages, 5 figures. Submitted to Chem. Phys. Lett. (October 10, 1996)

Scientific paper

10.1016/S0009-2614(96)01394-2

The local adsorption geometries of the (2x2)-N and the (sqrt(3)x sqrt(3))R30^o -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))R30^o 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.

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