DFT Analysis on Cathodic Reaction of Au Thiosulfate Complex at Au (111) Surface - Cathodic Reaction Modeling

被引：1
|
作者：
Kunimoto, Masahiro [1 ]
Nakai, Hiromi [2 ]
Homma, Takayuki [1 ,3 ]
机构：
[1] Waseda Univ, Inst Nanosci & Nanotechnol, Shinjuku Ku, Wasedatsurumakicho, Tokyo 1620041, Japan
[2] Waseda Univ, Dept Chem & Biochem, Tokyo 1698555, Japan
[3] Waseda Univ, Dept Appl Chem, Tokyo 1698555, Japan
来源：
FUNDAMENTALS OF ELECTROCHEMICAL GROWTH - FROM UPD TO MICROSTRUCTURES 3 | 2014年 / 58卷 / 32期
关键词：
ELECTRONICS APPLICATIONS; GOLD; SULFITE; ELECTRODEPOSITION;
D O I：
10.1149/05832.0073ecst
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
We attempted to theoretically investigate cathodic reaction of Au thiosulfate complex at Au (111) surface. Theoretical model of the solid-liquid interface was built using density functional theory calculation and Monte-Carlo method. As a comparison, the cathodic reaction of Au cyanide complex is also analyzed. Calculated results from this model successfully reproduced behavior of the reactions of two complexes. Furthermore, detailed analyses on the results indicated that total charge, dipole moment, and end atom of coordinates play key roles to determine the reactivity of complexes.
引用
收藏
页码：73 / 79
页数：7
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