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Transcript
Electronic Structure of Solids Ria Broer and Remco Havenith, Theoretical Chemistry, University of Groningen This course considers the theoretical treatment of the geometrical and electronic structure of solids and surfaces and of molecule-surface interactions. For molecules a much-used approximation is molecular orbital (MO) theory, similarly, for crystalline solids and surfaces a widely used approximation is band theory. For molecules point group symmetry can be used to make the computations easier and also to label the MO’s en their energies. Likewise, for crystals one can use translational symmetry to make the computations feasible and to label the crystal orbitals and their energies. Concepts like Bloch orbitals, bands and densities of states, will be introduced and explained. We will discuss the bulk properties of some interesting materials, like graphene, diamond and rock salt in the frameworks of Hartree-Fock and density functional band theory. Chemisortion on surfaces will also be considered. Finally, theoretical descriptions based on embedded cluster models will be discussed. The latter material models can be used for the study of local excitations in solids and on surfaces. They are also well suited for the study of solids with strong electron correlation, since for such systems the oneelectron band models are too approximate. The concepts presented will be illustrated with hands-on calculations. The following books can been used for further reading: Molecular Quantum Mechanics, by P.W. Atkins and R. Friedman Solid State Physics, by N.W. Ashcroft and N. D. Mermin Quantum Mechanics in Chemistry, by G.C. Schatz and M.A. Ratner (Dover) Solids and Surfaces: A Chemist's View on Bonding in Extended Structures, by R. Hoffmann