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

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

2000-07-10

arxiv.org/abs/physics/0007018v1

Phys.Rev. B 62, 7602 (2000)

Physics

Atomic and Molecular Clusters

To appear in Phys. Rev. B 62. Version with figures in better quality can be requested from the authors

Scientific paper

10.1103/PhysRevB.62.7602

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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