Aa. Kornyshev et al., POLARON EFFECTS ON ELECTRONIC-PROPERTIES OF METAL MEDIUM INTERFACES .1. UNCHARGED METAL/DIELECTRIC AND METAL/ELECTROLYTE INTERFACES/, Journal of the Chemical Society. Faraday transactions, 92(20), 1996, pp. 3997-4004
Citations number
33
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
A new approach to the electron density functional description of the m
etal/dielectric interface is suggested. The role of the fast and slow
polarisation modes of the dielectric medium in determining the ground-
state electronic properties of the interface is elucidated. It is show
n that the electrostatic energy term of the electron density functiona
l contains the screening by the total dielectric polarisation held (st
atic relative permittivity) whereas the exchange-correlation energy is
screened only by the high-frequency polarisation (optical dielectric
constant). Manifestation of these effects in the free electron density
distribution near the uncharged interface and in related observables,
such as surface energies and workfunctions, is investigated using the
Kohn-Sham scheme and the trial function approach.