HYDROGEN, OXYGEN AND CHLORINE ADSORPTION ON AG(110) SURFACE - A CLUSTER CALCULATION

Authors
ALVES JLA ALVES HWL DECASTILHO CMC
Citation
Jla. Alves et al., HYDROGEN, OXYGEN AND CHLORINE ADSORPTION ON AG(110) SURFACE - A CLUSTER CALCULATION, Materials science & engineering. B, Solid-state materials for advanced technology, 37(1-3), 1996, pp. 139-141
Citations number
7
Categorie Soggetti
Material Science","Physics, Condensed Matter
Journal title
Materials science & engineering. B, Solid-state materials for advanced technology → ACNP
ISSN journal
09215107
Volume
37
Issue
1-3
Year of publication
1996
Pages
139 - 141
Database
ISI
SICI code
0921-5107(1996)37:1-3<139:HOACAO>2.0.ZU;2-Z
Abstract
The adsorption of atoms on Ag(110) surfaces has been widely investigat ed both theoretically and experimentally. The importance of the (110) face results from the much better catalytic properties of the single c rystal Ag(110) compared with polycrystalline samples. The aim of this work is to study the systems Ag(110): H, O, Cl by means of rigorous ab initio quantum-chemical calculations. We have investigated several po ssible binding sites, geometries, elastic constants, binding energies and charge distributions for H, O and Cl on Ag(110) surfaces simulated by clusters Ag, (n = 3,10).