A MODEL FOR THE DETERMINATION OF THE DISTANCE OF CLOSEST APPROACH OF A SOLVENT MOLECULE TO A METAL-SURFACE - APPLICATION TO A SILVER ELECTRODE
A MODEL FOR THE DETERMINATION OF THE DISTANCE OF CLOSEST APPROACH OF A SOLVENT MOLECULE TO A METAL-SURFACE - APPLICATION TO A SILVER ELECTRODE
复制标题
DOI：
10.1016/0013-4686(89)80007-6
复制
发表时间：
1989-01-01
影响因子：
6.6
通讯作者：
BADIALI, JP
中科院分区：
文献类型：
--
作者：
AMOKRANE, S;BADIALI, JP
提出了一种测定模型溶剂分子离类凝胶金属表面最近距离的方法。分子-金属势包括由金属电子密度得到的范德华吸引和排斥部分，以及用微扰方法得到的电子分子伪势模型。溶液侧的统计力学是用等效的硬壁代替由金属引起的外电位来求解的，其位置与金属电子密度自一致地确定。以银电极为例说明了该方法。研究了两种不同赝势强度值对电容的贡献与最接近距离和金属静电电位降直接相关。讨论了它们对银的三个主要面晶体取向的依赖关系。
A method is proposed for the determination of the distance of closest approach of a model solvent molecule to the surface of a jellium like metal. The molecule-metal potential consists of a Van der Waals attraction and a repulsive part obtained from the metal electron density and a model for the electron molecule pseudopotential by a perturbative approach. The statistical mechanics for the solution side is solved by replacing the external potential due to the metal by an equivalent hard wall, whose position is determined self-consistently with the metal electron density. The method is illustrated in the case of a silver electrode. The contribution to the capacitance directly related to the distance of closest approach and the metal electrostatic potential drop are investigated for two different values of the strength of the pseudopotential. Their dependence upon the crystallographic orientation for the three main faces of silver is discussed.