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Ionic and electronic structure of sodium clusters up to N=59 | | S. Kümmel
; M. Brack
; P.-G. Reinhard
; | | Date: |
10 Jul 2000 | | Journal: | Phys.Rev. B 62, 7602 (2000) | | Subject: | Atomic and Molecular Clusters; Chemical Physics; Materials Science | physics.atm-clus cond-mat.mtrl-sci physics.chem-ph | | 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. | | Source: | arXiv, physics/0007018 | | Services: | Forum | Review | PDF | Favorites | |
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