Abstract
The electronic structures and properties of Al clusters containing up to 49 atoms were studied by means of a modified version of the MO-LCAO INDO method. The Al clusters have been employed to model the oxygen chemisorption on the tetrahedral cavities of the Al (111) surface. The effect of surface relaxation on the barrier to penetration of the oxygen atom below the surface has been investigated.
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References
I.P. Batra and L. Kleinman, J. Electr. Spectr. Rel. Phen., 33, 175 (1984).
G. Pacchioni, P. Fantucci, to be published.
J.A. Pople, D.L. Beveridge, and P.A. Dobosch, J. Chem. Phys., 47, 2026 (1967).
J.P. Barthelat, Ph. Durand, and A. Serafini, Mol. Phys., 33, 159 (1977).
G. Pacchioni and J. Koutecky, Ber. Bunsenges. Phys. Chem., 88, 242 (1985).
M.E. Schwartz and C.M. Quinn, Surf. Sci., 106, 258 (1981).
P.S. Bagus, I.P. Batra, C.W. Bauschlicher Jr., and R. Broer, J. Electr. Spectr. Rel. Phen., 29, 225 (1983).
B.N. Cox and C.W. Bauschlicher Jr., Surf. Sci., 115, 15 (1982).
H. Partridge and C.W. Bauschlicher Jr., J. Chem. Phys., 84, 6507 (1986).
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© 1987 Plenum Press, New York
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Pacchioni, G., Fantucci, P. (1987). Theoretical Investigation of Surface Relaxation Effects on Chemisorption of Atomic Oxygen on Aluminum Clusters. In: Jena, P., Rao, B.K., Khanna, S.N. (eds) Physics and Chemistry of Small Clusters. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0357-3_113
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DOI: https://doi.org/10.1007/978-1-4757-0357-3_113
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