Band Theories - Idaho State University能带理论-爱达荷州立大学.ppt

Electronic Structure of Solids In any solid, the cohesive forces that hold the solid together are due to the the Coulombic attractions between the electrons and the nuclei They are manifested in different types of solids as: Chemical Bonds Ionic Metallic Covalent Network London dispersion forces, dipole-dipole interactions, hydrogen bonds Molecular Electronic Structure of Molecular Crystals Held together by intermolecular forces such as London Dispersion, dipole-dipole, and hydrogen bonds Electronic Structure of Ionic Crystals As with molecular crystals, electronic wavefunction of ionic crystal is approximated as a product of the wavefunctions of the ions which are essentially the same as the separated ions Electronic Structure of Covalent and Metallic Crystals Crystals of Covalent Network and Metallic solids can be thought of as Giant Molecules Both localized and delocalized bonding is possible. Use band theory to describe electronic structure in covalent Network and Metallic Crystals Band Theories Central Aspect of Solids that determines their electrical properties is the distribution of their electrons. There are two models for their distribution: 1) Nearly Free Electron Approximation Valence electrons are assumed trapped in a box with a periodic potential And 2) The Tight Binding Approximation the valence electrons are assumed to occupy molecular orbitals delocalized throughout the solid The Tight-binding Approximationwill be addressed firstIn order to do this revisit basic ideas of molecular orbitalsMolecular Orbitals for Diatomic MoleculesThese orbitals are formed from linear combinations of the atomic orbitals. They differ from the atomic orbitals in that they are new orbitals that spread out over the molecule Can we solve Schrodinger’s eqn analytically for a diatomic many electron molecule?H y = E y No! Now apply the LCAO-MO picture to covalent network and metallic crystals – Tight Binding Approximation. Consider 1D solid co