STRUCTURE OF THE METAL-ELECTROLYTE SOLUTION INTERFACE - THEORETICAL RESULTS FOR SIMPLE-MODELS

被引:22
作者
BERARD, DR [1 ]
KINOSHITA, M [1 ]
YE, X [1 ]
PATEY, GN [1 ]
机构
[1] KYOTO UNIV, INST ATOM ENERGY, NUCL CHEM ENGN RES SECT, UJI, KYOTO 611, JAPAN
关键词
D O I
10.1063/1.469451
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Theoretical results are given for electrolyte solutions in contact with uncharged metallic surfaces. The metal is represented by a jellium slab and the electron density distribution across the interface is obtained using density functional theory. The solution "structure" is found by solving the reference hypernetted-chain approximation. The two interfacial phases interact electrostatically and fully self-consistent electron density distributions and wall-particle molecular correlation functions are calculated. The electron densities, wall-induced solution structure and the electrostatic potential drop across the interface are discussed in detail and compared with the inert wall case. It is found that a highly ordered region exists near the metal surface. The dipoles are strongly ordered by the metal field and this solvent structure effectively dictates the ion distributions. The direct ion-metal interactions are found to be less important. © 1995 American Institute of Physics.
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页码:1024 / 1033
页数:10
相关论文
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[41]   WATER-LIKE PARTICLES AT SURFACES .1. THE UNCHARGED, UNPOLARIZED SURFACE [J].
VALLEAU, JP ;
GARDNER, AA .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4162-4170