Electronic Structure of Small Spherical Metal Shells

概要

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The ground-state electronic structure of small spherical metal shells is examined 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 means of the density functional theory involving the local density approximation (LDA) and the self-interaction correction (SIC). By varying the electron number and the inner radius of the JS under the charge-neutrality condition 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-LDA scheme with those in the ordinary LDA scheme, we evaluate effects of the SIC especially on energy levels of occupied electron shells.spherical metal shellelectronic structurejellium modellocal-density-functional formalismself-interaction correction
東北大学の論文
1996-03-22