Energetics of small clusters of stabilized jellium: Continuum and shell-structure effects
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 249–261, 13/20 March 1993
How to Cite
Brajczewska, M., Fiolhais, C. and Perdew, J. P. (1993), Energetics of small clusters of stabilized jellium: Continuum and shell-structure effects. Int. J. Quantum Chem., 48: 249–261. doi: 10.1002/qua.560480827
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 29 APR 1993
We evaluate binding energies, ionization energies, and second-order energy differences as functions of valence electron number for small spherical clusters of stabilized jellium, using the Kohn–Sham equations with the local-spin-density (LSD) approximation. Cohesive energies are also reported. A comparison is made with semiclassical formulas (liquid drop model and Padé approximant, with surface and curvature coefficients derived from first principles). These formulas nicely average the shell-structure oscillations of the energy, which are found to be almost the same as for ordinary jellium. Spherical clusters with 1, 7, and 9 electrons have binding energies very close to those of the semiclassical predictions. © 1993 John Wiley & Sons, Inc.