Abstract
In this work we present results on Al ad-atoms on AL (001). We study their energy and equilibrium configurations; and analyze the recently proposed exchange mechanism for diffusion
We use a simple semiempirical quantum chemistry model at a Hartree level of approximation, including the symmetry of the orbitals involved in the bonding, supplemented with an empirical pair potential, approximation which proves to give good results when tested on the predicted structures of small s-p metal cluster.
We compare our predictions with elaborate ab-initio calculations, in which the relaxations of the atoms are restricted to first neighbours of the ad-atoms.
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
J. Holtz, F. K. Schulte and H. Wagner, in “Solid Surface Physics”, Springer-Verlag. Berlin, Heidelberg, New York (1979).
K. W. Jacobsen and J. K. Norksov, Phys. Rev. Lett. 59, 2764 (1987).
J. W. M. Frenken, J. F. Van der Veen and G. Allan, Phys. Rev. Lett 51, 1876 (1983).
R. A. Barker and P. J. Estrup, Phys. Rev. Lett. 41, 1307 (1978).
G. Ehrlich, Surf. Sci. 63, 422 (1977).
D. W. Basset and P. R. Webber, Surf. Sci. 70, 520 (1978).
Ch. Chen and T. T. Tsong, Phys. Rev. Lett. 64, 3147 (1990).
Ch. Chen, T. T. Tsong, Phys. Rev. Lett. 66, 1610 (1991).
J. D. Wriley and G. Ehrlich, Phys. Rev. Lett. 44, 661 (1980).
G. L. Kellog and P. J. Feibelman, Phys. Rev. Lett. 64, 3143 (1990).
P. J. Feibelman, Phys. Rev. Lett. 65, 729 (1990)
A. Caro, S. R. de Debiaggi, M. Victoria, Phys. Rev. B 41, 913 (1990).
R. Hoffman, J. Chem. Phys 39, 1397 (1963).
C. J. Ballhausen and H. B. Gray, in “Molecular Orbital Theory”, Benjamin, New York (1965), p.125.
F. Liu and P. Jena, private communication.
J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (1954).
R. P. Feynman, Phys. Rev. 56, 340 (1939).
F. Casula, W. Andreoni and K. Masche, J. Phys. C 19, 5155 (1986).
J. R. Andersennd S. S. Lanev Phys. Rev. B 2, 298 (1970).
A. Bianconi and R. Z. Bachrach, Phys. Rev. Lett. 42, 104 (1979).
R. J. Needs, Phys. Rev. Lett. 58, 53 (1987).
C. Kittel, in “Introduction to Solid State Theory”, 2nd. Ed., Wiley, New York, (1956).
H. B. Huntington, in “Solid State Physics”, edited by H. Ehrenreich, F. Seitz, and D. Turnbull. Academic, New York (1958), vol.7, p.213.
H. J. Wollenberger, in: “Physical Metallurgy”, edited by R. Cahn and P. Haasen. North Holland, Amsterdam (1983), cap. 17.
J. H. Rose, J. R. Smith, F. Guinea and J. Ferrante, Phys. Rev B, 2963 (1984).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1992 Plenum Press, New York
About this chapter
Cite this chapter
Debiaggi, S., Caro, A. (1992). Quantum Chemical Molecular Statics Applied to Diffusion of Ad-Atoms on Aluminium Surface. In: Pacchioni, G., Bagus, P.S., Parmigiani, F. (eds) Cluster Models for Surface and Bulk Phenomena. NATO ASI Series, vol 283. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-6021-6_31
Download citation
DOI: https://doi.org/10.1007/978-1-4684-6021-6_31
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4684-6023-0
Online ISBN: 978-1-4684-6021-6
eBook Packages: Springer Book Archive