Surface Modeling in LCAO Calculations of Metal Oxides

Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 153)


To model the electronic structure of surface states of crystals three basic approaches are used: the cluster, slab (single and periodic), and semi-infinite crystal models. The latter is the most exact because it takes into account all the atoms of the crystal with a surface.


Adsorption Energy Bulk Crystal Atomic Plane Dissociative Adsorption Slab Model 
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© Springer-Verlag Berlin Heidelberg 2007

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