Density Functional Theory (DFT) studies of solids and molecules

Eva D. Zurek
Density functional calculations were performed in order to elucidate the electronic structure, bonding and properties of solids and molecules. In particular, within the first part of this work we outline and employ the NMTO method to gain a chemical picture of bonding within the solid state for graphite, boron nitride, cesium, a-ThSi2 and b-ThSi2. In the second part we study systems which are typically investigated using solid-state methods, C60-metal clusters and single-walled carbon nanotubes, using...
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