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

Citation
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
Citations number
44
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
SURFACE SCIENCE
ISSN journal
00396028 → ACNP
Volume
490
Issue
1-2
Year of publication
2001
Pages
125 - 132
Database
ISI
SICI code
0039-6028(20010901)490:1-2<125:SAEPOS>2.0.ZU;2-Z
Abstract
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.