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Ionic structure and global deformation of axially symmetric simple metal clusters

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

The ground-state structure and shape parameters of neutral and singly charged simple metal clusters with up to 40 valence electrons have been calculated within the cylindrically averaged pesudopotential scheme (CAPS). Na and Ba have been chosen as typical monovalent and divalent metals. The obtained structures agree very well with the results of more elaborate methods. A simple growth pattern for the most stable ionic geometries is deduced. The ionic and electronic multipole moments from CAPS are very similar to those of the structure averaged jellium model (SAJM) and of the plasma model. The surface energies derived from the CAPS results agree with experimental values.

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References

  1. Koutecký, P., Fantucci, P.: Chem. Rev.86, 540 (1986)

    Google Scholar 

  2. Bonačic-Koutecký, V., Fantucci, P., Koutecký J.: Phys. Rev. B37, 4369 (1988)

    Google Scholar 

  3. Bonačic-Koutecký, V., Boustani, I., Guest, M., Koutecký, J.: J. Chem. Phys.89, 4861 (1988)

    Google Scholar 

  4. Poteau, R., Spiegelmann, F.: Phys. Rev. B45, 1878 (1992); Poteau, R., Spiegelmann, F.: J. Chem. Phys.98, 6540 (1993)

    Google Scholar 

  5. Martins, J.L., Buttet, J., Car, R.: Phys. Rev. B31, 1804 (1985)

    Google Scholar 

  6. Röthlisberger, U., Andreoni, W.: J. Chem. Phys.94, 8192 (1991)

    Google Scholar 

  7. Ashcroft, N.W., Mermin, N.D.: Solid state physics. Philadelphia: Saunders 1976

    Google Scholar 

  8. Beck, D.E.: Solid State Commun.49, 381 (1984)

    Google Scholar 

  9. Ekardt, W.: Phys. Rev. B29, 1558 (1984)

    Google Scholar 

  10. Beck, D.E.: Phys. Rev. B30, 6935 (1984)

    Google Scholar 

  11. Ekardt, W.: Phys. Rev. B31, 6360 (1985)

    Google Scholar 

  12. DeHeer, W.: Rev. Mod. Phys.65, 611 (1993)

    Google Scholar 

  13. Brack, M.: Rev. Mod. Phys.65, 677 (1993)

    Google Scholar 

  14. Utreras Díaz, C.D., Shore, H.B.: Phys. Rev. Lett.53, 2335 (1984)

    Google Scholar 

  15. Perdew, J.P., Tran, H.Q., Smith, E.D.: Phys. Rev. B42, 11627 (1990)

    Google Scholar 

  16. Rose, J.H., Shore, H.B.: Phys. Rev. B43, 11605 (1991); Shore, H.B., Rose, J.H.: Phys. Rev. Lett.66, 2519 (1991)

    Google Scholar 

  17. Montag, B., Reinhard, P.-G., Meyer, J.: Z. Phys. D32 125 (1994)

    Google Scholar 

  18. Iñiguez, M.P., Lopez, M.J., Alonso, J.A., Soler, J.M.: Z. Phys. D11, 163 (1989)

    Google Scholar 

  19. Schöne, W.-D., Ekardt, W., Pacheco, J.M.: Phys. Rev. B50, 11079 (1994)

    Google Scholar 

  20. Montag, B., Reinhard, P.-G.: Phys. Lett. A193, 380 (1994)

    Google Scholar 

  21. Poteau, R., Spiegelmann, F.: Private communication

  22. Gunnarson, O., Lundqvist, B.I.: Phys. Rev. B13 4274 (1976)

    Google Scholar 

  23. Car, R., Parrinello, M.: Phys. Rev. Lett.55, 2471 (1985)

    Google Scholar 

  24. Szasz, L.: Pseudopotential theory of atoms and molecules. New York: Wiley 1985

    Google Scholar 

  25. Ashcroft, N.W., Langreth, D.C.: Phys. Rev.155, 682 (1967)

    Google Scholar 

  26. Verma, K.K., Bahns, J.T., Rejei-Rizi, A.R., Stwalley, W.C., Zemke, W.T.: J. Chem. Phys.78, 3599 (1983)

    Google Scholar 

  27. Hollemann, A.F., Wiberg, E.: Lehrbuch der Anorganischen Chemie. Berlin: de Gruyter 1985

    Google Scholar 

  28. Jones, R.O.: J. Chem. Phys.71, 1300 (1979)

    Google Scholar 

  29. Rubio, A., Balbas, L.C., Alonso, J.A.: Z. Phys. D19, 93 (1991)

    Google Scholar 

  30. Lauritsch, G., Reinhard, P.-G., Meyer, J., Brack, M.: Phys. Lett. A160 (1991) 179

    Google Scholar 

  31. Blum, V., Lauritsch, G., Maruhn, J.A., Reinhard, P.-G.: J. Comp. Phys.100, 364 (1992)

    Google Scholar 

  32. Lauritsch, G., Reinhard, P.-G.: Int. J. Mod. Phys. C5, 65 (1994)

    Google Scholar 

  33. Genzken, O.: Private Communication

  34. Boustaini, I., Pewestdorf, W., Fantucci, P., Bonačic-Koutecký, V., Koutecký, J.: Phys. Rev. B35, 9437 (1987)

    Google Scholar 

  35. Kawai, R., Weare, J.H.: Phys. Rev. Lett.65, 80 (1990)

    Google Scholar 

  36. Montag, B., Reinhard, P.-G.: to be published in Phys. Rev. B51

  37. Khanna, S.N., Reuse, F., Buttet, J.: Phys. Rev. Lett.61, 535 (1988)

    Google Scholar 

  38. Marino, M.M., Ermler, W.C.: J. Chem. Phys.84, 6283 (1987)

    Google Scholar 

  39. Kumar, V., Car, R.: Phys. Rev. B44, 8243 (1991)

    Google Scholar 

  40. Reuse, F., Khanna, S.N., de Coulon, V., Buttet, J.: Phys. Rev. B41, 11743 (1990)

    Google Scholar 

  41. de Coulon, V., Delaly, P., Ballone, P., Buttet, J., Reuse, F.: Z. Phys. D19, 173 (1991)

    Google Scholar 

  42. Bréchignac, C., Busch, H., Cahuzac, Ph., Leygnier, J.: J. Chem. Phys. (in press)

  43. Tyson, W.R., Miller, W.A.: Surf. Sci.62, 267 (1977)

    Google Scholar 

  44. Koskinen, M., Lipas, P.O., Manninen, M.: to be published in Phys. Rev. B

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Authors and Affiliations

  1. Institut für Theoretische Physik, Staudtstrasse 7, D-91058, Erlangen, Germany

    B. Montag & P. -G. Reinhard

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  1. B. Montag
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  2. P. -G. Reinhard
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Montag, B., Reinhard, P.G. Ionic structure and global deformation of axially symmetric simple metal clusters. Z Phys D - Atoms, Molecules and Clusters 33, 265–279 (1995). https://doi.org/10.1007/BF01437507

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  • DOI: https://doi.org/10.1007/BF01437507

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