Y. Wang et al., Structural and electronic properties of silver surfaces: ab initio pseudopotential density functional study, SURF SCI, 490(1-2), 2001, pp. 125-132
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.