THEORETICAL DESCRIPTION OF THE METAL-OXIDE INTERFACE BY FIRST PRINCIPLES METHODS

The following sections are included:

• INTRODUCTION

• EXPERIMENTAL MODELS AND TECHNIQUES ON OXIDE SURFACES AND METAL-OXIDE INTERFACES

• THEORETICAL METHODS

  • Physical approaches to the metal-oxide interface

  • Methods of electronic structure calculation

  • Basis sets and related concepts

  • Approaches on the dynamics of the systems

• INTERACTION OF METALS WITH MgO(001)

  • Isolated atoms on MgO(001)

  • Metallic films on the MgO(001) surface

  • Interaction of metal atoms with point defects of the MgO(001) surface

  • Interaction of metal clusters with perfect and defective MgO(001)

  • Reactivity of metals on MgO

  • Other properties: Mobility of metals on oxides

• INTERACTION OF METALS WITH OTHER FACES OF MgO AND OTHER ALKALINE-EARTH OXIDES

• METAL-SUPPORT INTERACTION INVOLVING IONIC OXIDES WITH COMPLEX STRUCTURES: THE CASE OF THE α-Al₂O₃(0001) SURFACE

• CONCLUSIONS

• ACKNOWLEDGEMENTS

• REFERENCES