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Electronic and atomic structure of Na, Mg, Al and Pb clusters

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

Density functional theory is used to study the electronic and atomic structure of small clusters of Na, Mg, Al and Pb. We study the quantityE N−1–E N , which has relevance to the processes of cluster growth and evaporation (E N is the total energy of the cluster withN atoms). By comparing the results of the jellium model with those of a more realistic model (although still simple) we are able to appreciate “structural” effects beyond the “electronic-shell effects” which form the essence of the predictions of the jellium model. The calculations predict formation of atomic shells and appreciable reconstruction as the cluster grows.

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Authors and Affiliations

  1. Departmento de Física Teórica, Universidad de Valladolid, Valladolid, Spain

    M. P. Iñiguez, M. J. Lopez & J. A. Alonso

  2. Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, E-28049, Madrid, Spain

    J. M. Soler

Authors
  1. M. P. Iñiguez
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  2. M. J. Lopez
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  3. J. A. Alonso
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  4. J. M. Soler
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Iñiguez, M.P., Lopez, M.J., Alonso, J.A. et al. Electronic and atomic structure of Na, Mg, Al and Pb clusters. Z Phys D - Atoms, Molecules and Clusters 11, 163–174 (1988). https://doi.org/10.1007/BF01444433

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  • DOI: https://doi.org/10.1007/BF01444433

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