Thickness Dependence of Electronic Structure of Small Spherical Metal Shells

概要

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We investigate the ground-state electronic structure of small spherical metal shells on the basis of a model system which consists of valence electrons and a spherical jellium shell (JS). The electron density distribution and the effective one-particle potential are calculated by using the local-density-functional formalism involving the self-interaction correction (SIC). By varying the electron number and the inner radius of the JS, conserving the charge neutrality of the whole system, we closely examine how the electronic structure evolves from a jellium-sphere system to an electron system sharply localized around a spherical surface. By comparing the results in the SIC scheme with those in the ordinary Kohn-Sham scheme, we explore effects of the SIC especially on energy levels of occupied electron shells and on the total energy.
社団法人日本物理学会の論文
1995-05-15