MOLECULAR-DYNAMICS, DENSITY-FUNCTIONAL THEORY OF THE METAL ELECTROLYTE INTERFACE

被引:75
|
作者
PRICE, DL [1 ]
HALLEY, JW [1 ]
机构
[1] UNIV MINNESOTA,SCH PHYS & ASTRON,MINNEAPOLIS,MN 55455
来源
JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 16期
关键词
D O I
10.1063/1.469376
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
Quantitative, predictive theories for metal-electrolyte interfaces require an atomic-scale representation of the interface, which must include an accurate statistical description of a polar fluid in contact with a solid surface; and also a description of the electronic density and structure of a metal surface in contact with a fluid. Such a complex system presents a difficult computational problem, and has been dealt with in the past essentially by parts; either by molecular dynamics calculations of the fluid structure, or density functional calculations of the metal-surface electronic structure. A complete and self-consistent determination of the surface structure would, however, involve a simultaneous calculation of both the atomic and electronic structure of the interface. This suggests a combination of these two calculational techniques, and it is just this sort of molecular dynamics and density functional combination which comprises the Car-Parrinello, and related, methods. We have developed a Car-Parrinello type combination of molecular dynamics and density functional methods, suitable for application to the metal-electrolyte interface. We briefly describe this calculation and discuss our initial results for a fairly simple metal-water interface. © 1995 American Institute of Physics.
引用
收藏
页码:6603 / 6612
页数:10
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