Electron transfer and electronic structure of KCuFeS2

被引：77

作者：

Llanos, J ^{[1
]}

Buljan, A ^{[1
]}

Mujica, C ^{[1
]}

Ramirez, R ^{[1
]}

机构：

[1] CSIC,INST CIENCIA MAT,E-28006 MADRID,SPAIN

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 1996年 / 234卷 / 01期

关键词：

electron transfer; electron structure; KCuFeS2;

D O I：

10.1016/0925-8388(95)02062-4

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：

The electron transfer that occurs in the insertion of potassium in CuFeS2 has been analyzed by two different techniques. The binding energies of the core electrons of CuFeS2, KCuFeS2 and K-x CuFeS2 (x approximate to 0) has been studied by XPS experiments, while the band structure of these phases has been investigated by tight-binding EH calculations. Both experimental and numerical results strongly support the belief that the insertion reaction induces a redox process in the starting CuFeS2, by which the Fe3+ ions are reduced to Fe2+. Upon removal of the potassium ions, the Fe2+ ions are oxidized to Fe3+. Copper atoms do not participate in the redox reaction.

引用

页码：40 / 42

页数：3

共 18 条

[1] COUNTERINTUITIVE ORBITAL MIXING IN SEMI-EMPIRICAL AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS [J].