CHAPTER 1 Introduction of density functional theory
1.1 Introduction
1.2 Thomas-Fermi model
1.3 Hohenberg-Kohn theorem
1.4 Kohn-Sham equation
1.5 Exchange-correlation energy functional
1.6 Energy band theory
CHAPTER 2 Electronic properties of sulfide minerals and floatability
2.1 Crystal structure and electronic properties of copper sulfide minerals
2.2 Crystal structure and electronic properties of iron sulfide minerals
2.3 Crystal structure and electronic properties of lead-antimony sulfide minerals
2.4 Electronic and chemical structures of pyrite and arsenopyrite
2.5 Electronic structure and flotation behavior of monoclinic and hexagonal pyrrhotite
2.6 Galvanic interaction between pyrite and galena
CHAPTER 3 Surface relaxation and electronic properties of sulfide minerals
3.1 Development of surface electronic states
3.2 Surface relaxation and surface states: Foundation
3.3 Surface relaxation and surface state of sulfide minerals
3.4 Density of states of sulfide minerals surface
3.5 Effect of surface structure on the electronic properties
3.6 Surface atomic reactivity on sulfide minerals
CHAPTER 4 Interaction of water and oxygen with sulfide mineral surface
4.1 Effect of water molecule on surface relaxation
4.2 Adsorption of muhilayer water molecules on galena and pyrite surfaces
4.3 Interaction of water and oxygen on the pyrite surface
4.4 Coadsorption of water and oxygen on the galena surface
CHAPTER 5 Structure and reactivity of flotation reagents
5.1 Density states of collector molecules
5.2 Structure-activity of chelating collectors
5.3 Azo compound depressants
5.4 Frothers adsorption at water-gas interface
CHAPTER 6 Interaction of flotation reagents with mineral surface
6.1 Interaction of xanthate on galena and pyrite surfaces
6.2 Adsorption of xanthate, dithiophosphate, and dithiocarbamate on galena and pyrite surfaces
6.3 Copper activation of sphalerite and pyrite surfaces
6.4 Interaction of lime with pyrite surface
6.5 The adsorption of cyanide on pyrite, marcasite, and pyrrhotite
6.6 Effect of water molecules on the thiol collector interaction on galena and sphalerite surfaces
CHAPTER 7 Electronic structures and surface adsorption of impurity-bearing sulfide minerals
7.1 Effect of impurities on the floatability of sulfide minerals
7.2 Effect of impurities and defects on the lattice constants of sulfide minerals
7.3 Effect of impurities and defects on the band gap
7.4 Impurities contribution on the properties of sulfide mineral:The frontier orbital coefficient studies
7.5 Occurrences and correlation of Au and As in pyrite
7.6 Effect of impurities on the band structure and oxidation of galena
7.7 Activation and collecting of impurity-bearing sphalerite
7.8 Effect of impurities on the interaction between galena and xanthate
Subject index
Author index