QUANTUM-CHEMICAL STUDY OF THE BOND ACTIVATION FOR NO ADSORBED ON A CUSURFACE

Authors
FERNANDEZGARCIA M CONESA JC ILLAS F
Citation
M. Fernandezgarcia et al., QUANTUM-CHEMICAL STUDY OF THE BOND ACTIVATION FOR NO ADSORBED ON A CUSURFACE, Solid state ionics, 63-5, 1993, pp. 777-780
Citations number
19
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical
Journal title
Solid state ionics → ACNP
ISSN journal
01672738
Volume
63-5
Year of publication
1993
Pages
777 - 780
Database
ISI
SICI code
0167-2738(1993)63-5:<777:QSOTBA>2.0.ZU;2-S
Abstract
Pseudopotential SCF molecular orbital calculations are performed on a Cu5-NO cluster modelling the adsorption of NO on Cu(111) surfaces. In all three adsorption sites studied, tilted geometries and strongly ion ic adsorption states (i.e. describable as NO--Cu5+) are found. The vib ration frequencies predicted are compared with the experimental data, and their rather different values interpreted as due to geometric fact ors (''surface wall effect'') since the extent of charge transfer from Cu to NO is similar in all cases.