Abstract
The interaction of hydrogen and CO with small Pdn clusters (n = 1–4) was investigated by means of pseudopotential Hartree-Fock calculations followed by configuration interaction. The three-hollow position is found to be the most favourable site for chemisorption of H and CO on the Pd (111) surfAcc. The MO spectra obtained from the present calculations are in excellent agreement with the photoemission spectra of H and CO on Pd. The strength and the nature of the Pd-H and Pd-CO interactions are discussed.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Ph. Durand and J.C. Barthelat, Theoret. Chim. Acta 38, 283 (1975).
R.J. Buenker and S.D. Peyerimhoff, Theoret. Chim. Acta 35, 33 (1974).
G. Pacchioni, J. Koutecký and P. Fantucci, Chem. Phys. Letters 92, 486 (1982).
G. Pacchioni and J. Koutecký, Surface Sci. 154, 126 (1985).
E. Miyoshi, Y. Sakai and S. Mori, Chem. Phys. Letters 113, 457 (1985).
R.G. Pearson, Inorg. Chem. 23, 4675 (1984).
P.S. Bagus, C.J. Nelin and C.W. Bauschlicher Jr., Phys. Rev. B 28, 5423 (1983); J. Vacuum Sci. Technol. A 2, 905 (1984).
J. Koutecký, G. Pacchioni and P. Fantucci, Chem. Phys., in press (1985).
D. Belli Dell’Amico, F. Calderazzo, C.A. Veracini and N. Zandonà, Inorg. Chem. 23, 3030 (1984).
P. Fantucci, G Pacchioni and V. Valenti, Inorg. Chem. 23, 247 (1984).
R.D. Feltham, G. Elbaze, R. Ortega, C. Eck and J. Dubrawski,Inorg. Chem. 24, 1503 (1985) and references therein.
A.M. Bradshaw and F.M. Hoffmann, Surface Sci. 72, 513 (1978).
R.J. Behm, K. Christmann, G. Ertl and M.A. Van Hove, J. Chem. Phys. 73, 2984 (1980).
H. Basch and D. Cohen, J. Am. Chem. Soc. 105, 3856 (1983).
H. Basch, Chem. Phys. Letters 116, 58 (1985).
H. Conrad, G. Ertl and E.E. Latta, Surface Sci. 41, 435 (1974).
R.J. Behm, K. Christmann and G. Ertl, Surface Sci. 99, 320 (1980).
W. Eberhardt, S.G. Louie and E.W. Plummer, Phys. Rev.B 28, 465 (1983).
S.G. Louie, Phys. Rev. Letters 42, 476 (1979).
C.T. Chan and S.G. Louie, Phys.Rev. B 27, 3325 (1983).
R.P. Messmer, D.R. Salaub, K.H. Johnson and C.Y. Yang, Chem. Phys. Letters 51., 84 (1977).
H.G. Fritsche, Z. Naturforsch. 38a, 1118 (1983).
L.B. Knight and W. Weltner Jr., J. Mol. Spectr. 40, 317 (1971).
J.E. Demuth, Surface Sci. 65, 369 (1977).
H. Conrad, G. Ertl, J. Kuppers and E.E. Latta, Surface Sci. 58, 578 (1976).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1986 D. Reidel Publishing Company
About this chapter
Cite this chapter
Pacchioni, G., Kouteck, J. (1986). Cluster Model Calculations of the Interaction of H and CO with Small Pd Clusters. In: Veillard, A. (eds) Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. NATO ASI Series, vol 176. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4656-9_33
Download citation
DOI: https://doi.org/10.1007/978-94-009-4656-9_33
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-277-2237-9
Online ISBN: 978-94-009-4656-9
eBook Packages: Springer Book Archive