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Energetics of small clusters of stabilized jellium: Continuum and shell‐structure effects
Author(s) -
Brajczewska Marta,
Fiolhais Carlos,
Perdew John P.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480827
Subject(s) - jellium , semiclassical physics , valence electron , atomic physics , binding energy , electron , ionization , curvature , chemistry , valence (chemistry) , physics , molecular physics , quantum mechanics , quantum , ion , geometry , mathematics
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.