On the alkali-induced vibrational frequency shift of CO chemisorbed on transition metal surfaces

Beitrag in einer Fachzeitschrift
(Originalarbeit)


Details zur Publikation

Autorinnen und Autoren: Rösch N, Görling A, Knappe P, Lauber J
Zeitschrift: Vacuum
Verlag: Elsevier
Jahr der Veröffentlichung: 1990
Band: 41
Seitenbereich: 150-152
ISSN: 0042-207X


Abstract


LCGTO-LDF model cluster calculations have been performed to evaluate various explanations for the reduction of the stretching frequency of CO chemisorbed at alkali-promoted transition metal surfaces. Potassium ions and point charges were used to describe electrostatic interactions and to probe direct interaction occurring at promoted surfaces. It is concluded that the alkali-induced reduction of the CO stretching frequency is caused mainly by electrostatic interaction and, to a smaller degree, by increased backdonation. No direct orbital interaction is found between coadsorbed species. An all-electron calculation of the cluster NiCOK yields a CO frequency shift of 590 cm below the gas phase value, in very good agreement with experimental results. © 1990 Pergamon Press plc.



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Görling, Andreas Prof. Dr.
Lehrstuhl für Theoretische Chemie


Zitierweisen

APA:
Rösch, N., Görling, A., Knappe, P., & Lauber, J. (1990). On the alkali-induced vibrational frequency shift of CO chemisorbed on transition metal surfaces. Vacuum, 41, 150-152.

MLA:
Rösch, Notker, et al. "On the alkali-induced vibrational frequency shift of CO chemisorbed on transition metal surfaces." Vacuum 41 (1990): 150-152.

BibTeX: 

Zuletzt aktualisiert 2019-23-04 um 21:51