OSCILLATIONS IN THE ENERGY OF ADSORPTION ON METALS FOR FINITE CLUSTER-MODELS OF VARYING SIZE

Authors
MATOS M KIRTMAN B
Citation
M. Matos et B. Kirtman, OSCILLATIONS IN THE ENERGY OF ADSORPTION ON METALS FOR FINITE CLUSTER-MODELS OF VARYING SIZE, Surface science, 341(1-2), 1995, pp. 162-171
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
Surface science → ACNP
ISSN journal
00396028
Volume
341
Issue
1-2
Year of publication
1995
Pages
162 - 171
Database
ISI
SICI code
0039-6028(1995)341:1-2<162:OITEOA>2.0.ZU;2-T
Abstract
When finite clusters are used to model a metal surface the calculated chemisorption energy, E(ads), oscillates as a function of cluster size . Using semiempirical theory we examine a number of general questions, which flow from earlier work by Panas et al. [Chem. Phys. Lett. 149 ( 1988) 265] regarding these oscillations. specific topics include varia tions in behavior with adsorption site and cluster shape; the role of the metal cluster HOMO; the extent to which E(ads) is a local adsorbat e-surface bond property; and the best procedure for determining an acc urate adsorption energy.