Abstract
The structural properties of the Ru(0001) surface are studied using the pseudopotential method within the local-density-functional approximation. This self-consistent calculation employs a periodic slab geometry and a Gaussian-orbital basis set. By comparing the total energies of the slab and the bulk crystal, we obtain a surface energy of 1.2 eV per surface atom (3.0 J/${\mathrm{m}}^{2}$). It is also found that the outermost atomic layer undergoes an inward relaxation of about 3% of the ideal interlayer distance, resulting in a relaxation energy of 20 meV per surface atom.
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