Solids: Computer Modeling
Published Online: 15 DEC 2011
Copyright © 2011 John Wiley & Sons, Ltd. All rights reserved.
Encyclopedia of Inorganic and Bioinorganic Chemistry
How to Cite
Catlow, R. 2011. Solids: Computer Modeling. Encyclopedia of Inorganic and Bioinorganic Chemistry. .
- Published Online: 15 DEC 2011
We review the role of computer modeling techniques in solid state chemistry. The basic aims and objectives of the field are summarised. We then describe basic aspects of the methodologies both of techniques based on interatomic potentials and electronic structure methods. We consider the range of applicability of each technique. Later sections of the chapter describe recent topical examples including modeling and prediction of crystal structures, simulation of nano-cluster structures and energies and modeling of reaction mechanisms in heterogeneously catalysed reactions.