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Ionic and electronic structure of sodium clusters up to N=59

S. Kümmel·M. Brack·P. -G. Reinhard
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Abstract

We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that reproduces important bulk and atomic properties and facilitates structure calculations has been developed. Photoabsorption spectra have been calculated for $\mathrm{Na}_2$, $\mathrm{Na}_8$, and $\mathrm{Na}_9^+$ to $\mathrm{Na}_{59}^+$. The consistent inclusion of ionic structure considerably improves agreement with experiment. An icosahedral growth pattern is observed for $\mathrm{Na}_{19}^+$ to $\mathrm{Na}_{59}^+$. This finding is supported by photoabsorption data.

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S. Kümmel, M. Brack, P. -G. Reinhard. 2000-07-10. Ionic and electronic structure of sodium clusters up to N=59. https://doi.org/10.1103/physrevb.62.7602

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