The binding of CO to nickel clusters. II. Structural implications and comparisons with electron counting rules

Journal Article · Tue Feb 15 04:00:00 EST 2000 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.480499· OSTI ID:20215301

Kerns, K P ^[1]; Parks, E K ^[1]; Riley, S J ^[1]

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1. Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

The saturation levels of small nickel clusters Ni{sub n} (n=2-20) with CO are determined. Modeling of the CO-covered clusters shows that in almost all cases saturation is governed by the geometrical sizes of the nickel clusters and the van der Waals size of the CO molecules. While electron counting rules, along with an assumed cluster structure, can predict saturation levels, the predictions generally overestimate the levels based on geometry. In the case of the smallest clusters (n{<=}13), CO adsorption appears to cause changes in structure to more open ones that result in increased adsorption, giving coverages close to the electron counting rule predictions for the bare cluster geometries. Larger clusters, with internal metal atoms, seem to be more resistant to structural changes. Comparisons with earlier studies of nickel cluster positive and negative ions are made and the significance of a short reaction time scale on the nature of the reaction products is discussed. (c) 2000 American Institute of Physics.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL
• OSTI ID: 20215301
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 7 Vol. 112; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ATOMIC CLUSTERS
CARBON MONOXIDE
CHEMICAL BONDS
CHEMICAL REACTION KINETICS
EXPERIMENTAL DATA
NICKEL
SURFACES