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

Rösch N, Görling A, Knappe P, Lauber J (1990)


Publication Type: Journal article, Original article

Publication year: 1990

Journal

Original Authors: Rösch N., Görling A., Knappe P., Lauber J.

Publisher: Elsevier

Book Volume: 41

Pages Range: 150-152

URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-0025551632&origin=inward

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.

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How to cite

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.

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