Abstract
Hohenberg-Kohn-Sham density-functional theory is used to obtain the energy of the valence electrons in a spherically averaged external ionic potential for clusters of Na with a single Zn impurity atom. By adding the ion-ion interaction and minimizing the total energy of the cluster with respect to the positions of all ions we obtain the global equilibrium geometry and also the geometries of a few metastable states for a given cluster. Within our model all the clusters with less than five atoms are intrinsically unstable, a fact in good agreement with the experiment. The cohesive energy as a function of the number of atoms of the cluster shows maxima for clusters with 10 and 20 electrons, in agreement with the experimental results, and for clusters with 13 atoms. The last maximum is due to geometrical reasons.
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Lopez, J.M., Ayuela, A., Alonso, J.A. (1991). Electronic and Atomic Structure of NanZn Clusters in the Spherically Averaged Pseudopotential Model. In: Labanowski, J.K., Andzelm, J.W. (eds) Density Functional Methods in Chemistry. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-3136-3_24
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DOI: https://doi.org/10.1007/978-1-4612-3136-3_24
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