Phys. Rev. B 62, 7602–7613 (2000)Ionic and electronic structure of sodium clusters up to N=59See Also: Erratum Received 1 April 1999; revised 9 March 2000; published in the issue dated 15 September 2000 We determined the ionic and electronic structures 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 Na2, Na8, and Na9+ to Na59+. The consistent inclusion of ionic structure considerably improves agreement with experiment. An icosahedral growth pattern is observed for Na19+ to Na59+. This finding is supported by photoabsorption data. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.62.7602
DOI:
10.1103/PhysRevB.62.7602
PACS:
36.40.-c, 31.15.-p, 71.15.-m
See AlsoErratum: S. Kümmel, M. Brack, and P.-G. Reinhard, Erratum: Ionic and electronic structure of sodium clusters up to N=59 [Phys. Rev. B 62, 7602 (2000)], Phys. Rev. B 63, 129902 (2001). |
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