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STRUCTURE AND PROPERTIES OF THE METAL-LIQUID INTERFACE

TitleSTRUCTURE AND PROPERTIES OF THE METAL-LIQUID INTERFACE
Publication TypeJournal Article
Year of Publication1994
AuthorsBerard, DR, Kinoshita, M, Ye, X, Patey, GN
JournalJournal of Chemical Physics
Volume101
Pagination6271-6280
Date PublishedOct
Type of ArticleArticle
ISBN Number0021-9606
KeywordsAQUEOUS-ELECTROLYTE SOLUTIONS, CAPACITANCE, differential, DIPOLAR HARD-SPHERES, DOUBLE-LAYER, HYPERNETTED-CHAIN APPROXIMATION, IDEALLY POLARIZED ELECTRODE, NONSPHERICAL PARTICLES, NUMERICAL-SOLUTION, ORNSTEIN-ZERNIKE EQUATION, UNIFORM PLANAR WALL
Abstract

Theoretical results are given for simple dipolar liquids in contact with a metallic slab. The metal is treated by employing a jellium model together with density functional (DF) theory. The liquid structure at the interface is given by the reference hypernetted-chain (RHNC) approximation. The liquid and metal interact electrostatically and the coupled DF/RHNC equations are solved iteratively to obtain electron density distributions and metal-liquid correlation functions which are completely self-consistent. The electron density, liquid structure, and potential. drop across the interface are discussed in detail. It is found that dipoles in contact with the metal prefer to orient perpendicular to the surface with their positive ends out. This is in accord with earlier calculations for dipolar monolayers on metal surfaces. Further from the surface, the dipolar orientations oscillate and the liquid structure rapidly decays to the bulk fluid limit.

URL<Go to ISI>://A1994PH98700087