dorsal/arxiv
View SchemaIonic and electronic structure of sodium clusters up to N=59
| Authors | S. Kümmel, M. Brack, P. -G. Reinhard |
|---|---|
| Categories | |
| ArXiv ID | physics/0007018 |
| URL | https://arxiv.org/abs/physics/0007018 |
| DOI | 10.1103/PhysRevB.62.7602 |
| Journal | Phys.Rev. B 62, 7602 (2000) |
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.
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"abstract": "We determined the ionic and electronic structure of sodium clusters with even\nelectron numbers and 2 to 59 atoms in axially averaged and three-dimensional\ndensity functional calculations. A local, phenomenological pseudopotential that\nreproduces important bulk and atomic properties and facilitates structure\ncalculations has been developed. Photoabsorption spectra have been calculated\nfor $\\mathrm{Na}_2$, $\\mathrm{Na}_8$, and $\\mathrm{Na}_9^+$ to\n$\\mathrm{Na}_{59}^+$. The consistent inclusion of ionic structure considerably\nimproves agreement with experiment. An icosahedral growth pattern is observed\nfor $\\mathrm{Na}_{19}^+$ to $\\mathrm{Na}_{59}^+$. This finding is supported by\nphotoabsorption data.",
"arxiv_id": "physics/0007018",
"authors": [
"S. K\u00fcmmel",
"M. Brack",
"P. -G. Reinhard"
],
"categories": [
"physics.atm-clus",
"cond-mat.mtrl-sci",
"physics.chem-ph"
],
"doi": "10.1103/PhysRevB.62.7602",
"journal_ref": "Phys.Rev. B 62, 7602 (2000)",
"title": "Ionic and electronic structure of sodium clusters up to N=59",
"url": "https://arxiv.org/abs/physics/0007018"
},
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