CLUSTER QUANTUM-CHEMICAL STUDY OF THE INTERACTION BETWEEN A CARBON-MONOXIDE MOLECULE AND A ZINC-OXIDE SURFACE

Authors
ZHANPEISOV NU ZHIDOMIROV GM BAERNS M
Citation
Nu. Zhanpeisov et al., CLUSTER QUANTUM-CHEMICAL STUDY OF THE INTERACTION BETWEEN A CARBON-MONOXIDE MOLECULE AND A ZINC-OXIDE SURFACE, Journal of structural chemistry, 35(1), 1994, pp. 9-12
Citations number
18
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
35
Issue
1
Year of publication
1994
Pages
9 - 12
Database
ISI
SICI code
0022-4766(1994)35:1<9:CQSOTI>2.0.ZU;2-1
Abstract
This paper gives the results of quantum chemical MINDO/3 calculations of carbon monoxide adsorption on the ZnO polar (0001) surface. The ene rgetically most favorable one-center adsorption of carbon monoxide on the ZnO (0001) surface occurs by the electron density transfer from th e lone electron pair of CO carbon to the vacant orbital of the Zn3C2cation. The calculated heat of CO adsorption, dependent on the type of covering, and the stretching frequency nu(CO) are in good agreement w ith the available experimental data.