APS » PROLA » Phys. Rev. B » Volume 62 » Issue 11
< Previous article | Next article >

Phys. Rev. B 62, 7602 - 7613 (2000)

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

Download: PDF (1451 kB) or Buy this Article (Use Article Pack) Export: BibTeX or EndNote (RIS)

S. Kümmel1 *, M. Brack1 *, and P.-G. Reinhard2 †
1Institute for Theoretical Physics, University of Regensburg, D-93040 Regensburg, Germany
2Institute for Theoretical Physics, University of Erlangen, D-91077 Erlangen, Germany

 See Also: Erratum

Received 1 April 1999; revised 9 March 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

* Email address: stephan.kuemmel/matthias.brack@physik.uni-regensburg.de
† Email address: reinhard@theorie2.physik.uni-erlangen.de

See Also

Erratum: 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)

[ Abstract  |  Previous article  |  Next article  |  Issue 11 ]