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https://hdl.handle.net/10316/12352
Title: | Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect | Authors: | Seidl, Michael F Perdew, John P. Brajczewska, Marta Fiolhais, Carlos |
Issue Date: | 15-May-1997 | Publisher: | The American Physical Society | Citation: | Physical Review B. 55:19 (1997) 13288-13292 | Abstract: | The ionization energy of a large spherical metal cluster of radius R is I(R)=W+(+c)/R, where W is the bulk work function and c≈-0.1 is a material-dependent quantum correction to the electrostatic size effect. We present 'Koopmans' and 'displaced-profile change-in-self-consistent-field' expressions for W and c within the ordinary and stabilized-jellium models. These expressions are shown to be exact and equivalent when the exact density profile of a large neutral cluster is employed; these equivalences generalize the Budd-Vannimenus theorem. With an approximate profile obtained from a restricted variational calculation, the 'displaced-profile' expressions are the more accurate ones. This profile insensitivity is important, because it is not practical to extract c from solutions of the Kohn-Sham equations for small metal clusters | URI: | https://hdl.handle.net/10316/12352 | ISSN: | 0163-1829 | DOI: | 10.1103/PhysRevB.55.13288 | Rights: | openAccess |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
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Metal-cluster ionization energy.pdf | 120.4 kB | Adobe PDF | View/Open |
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