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

The structural and electronic properties of the three low-index silver surfaces are investigated via the ab initio local density functional calculations with ultrasoft pseudopotential. The Hellmann–Feynman forces are calculated 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 atomic packing significantly. The relation between the surface properties and their performance in catalysis is discussed.