POLARON EFFECTS ON ELECTRONIC-PROPERTIES OF METAL MEDIUM INTERFACES .1. UNCHARGED METAL/DIELECTRIC AND METAL/ELECTROLYTE INTERFACES/

Citation
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
ISSN journal
09565000
Volume
92
Issue
20
Year of publication
1996
Pages
3997 - 4004
Database
ISI
SICI code
0956-5000(1996)92:20<3997:PEOEOM>2.0.ZU;2-7
Abstract
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.