Hostname: page-component-cd9895bd7-fscjk Total loading time: 0 Render date: 2024-12-27T17:03:24.705Z Has data issue: false hasContentIssue false
  • English
  • Français

Symmetry and High Magnetic Moment Clusters

Published online by Cambridge University Press:  28 February 2011

B. I. Dunlap
B. I. Dunlap*
Affiliation:
Code 6119, Naval Research Laboratory, Washington DC 20375–5000
Get access

Abstract

High-spin 13-atom transition metal cluster are studied using the linear-combination-of-Gaussian-type-orbital, local-density-functional, all-electron method. The high degeneracy associated with high symmetry is exploited to find geometry optimized clusters that have the highest contribution by spin to the magnetic moment subject to a constraint. The constraint is that the cluster not distort by the Jahn-Teller mechanism and thus have the lowest possible orbital-angular-momentum component of the magnetic moment. Pure 13-atom nickel and iron clusters are approximately icosahedral because of increased symmetry-required orbital degeneracy for electrons of different spins in this largest point group. The central atom of the icosahedral iron cluster has been varied to optimize the spin of the cluster keeping the orbital contribution to the magnetic moment quenched. Varying the central atom under this constraint can alter the magnetic moment by 20%, relative to the pure iron cluster.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 206: Symposium G – Clusters and Cluster-Assembled Materials , 1990 , 33
Copyright
Copyright © Materials Research Society 1991

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Campana, J.E., Barlak, T.M., Colton, R.J., DeCorpo, J.J., Wyatt, J.R., and Dunlap, B.I., Phys. Rev. Lett. 47, 1046 (1981).Google Scholar
2. Kroto, H.W., Heath, J.R., O’Brien, S.C., Curl, R.F., and Smalley, R.E.,: Nature 318, 162 (1985).Google Scholar
3. Dunlap, B.I., Surf. Sci. 121, (1982).Google Scholar
4. Krätschmer, W., Lamb, L.D., Fostiropolous, K., and Huffman, D.R., Nature 347 354 (1990).Google Scholar
5. Moore, C.E., Atomic Energy Levels, NSRDS-NBS 35 (Washington, 1971).Google Scholar
6. Rao, B.K., Jena, P., and Manninen, M., Phys. Rev. B 32, 477 (1985).CrossRefGoogle Scholar
7. Rao, B.K. and Jena, P., Phys. Rev. B 32, 2058 (1985).Google Scholar
8. Dunlap, B.I., Connolly, J.W.D., and Sabin, J.R., J. Chem. Phys. 71, 3396; 4993 (1979).CrossRefGoogle Scholar
9. Perdew, J.P. and Zunger, A., Phys. Rev. B 23, 5948 (1981).Google Scholar
10. Dunlap, B.I. and Rösch, N., Advances in Quantum Chemistry, ed. Trickey, S.B. (Academic Press, New York, 1990) p. 317.Google Scholar
11. Dunlap, B.I. and Rösch, N., J. Chim. Phys. Phys-chim. Biol. 86, 671 (1989).CrossRefGoogle Scholar
12. Dunlap, B.I., Phys. Rev. A 41, 5691 (1990).Google Scholar
13. Rösch, N., Jörg, H. and Dunlap, B.I., Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry, ed. Veillard, A. (Reidel, Dordrecht, 1986), p. 179.Google Scholar