Structural and electronic properties of silver surfaces: ab initio pseudopotential density functional study

The structural and electronic properties of the three low-index silver surf aces are investigated via the ab initio local density functional calculatio ns with ultrasoft pseudopotential. The Hellmann-Feynman forces are calculat ed to optimize the surface structure with the conjugate-gradient technique, and the electronic states of surface are also analyzed in detail. We find that the structural and electronic properties of the surface depend on atom ic packing significantly. The relation between the surface properties and t heir performance in catalysis is discussed. (C) 2001 Published by Elsevier Science B.V.