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

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.

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

References in corpus (2)

• Thermal expansion in small metal clusters and its impact on the electric polarizability
• Static Electric Dipole Polarizabilities of Na Clusters

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