Surface Modeling in LCAO Calculations of Metal Oxides
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.
KeywordsAdsorption Energy Bulk Crystal Atomic Plane Dissociative Adsorption Slab Model
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