Predictive Modelling of Aluminium Fluoride Surfaces

Christine L. Bailey Sanghamitra Mukhopadhyay, Adrian Wander  

Functionalized Inorganic Fluorides Syn iesis, Characterization Properties ofNanostructured Solids 2010 John Wiley Sons, Ltd 

Only in recent years has the accuracy, reliability and the efficiency of ab initio calculations allowed us to study complex materials for which detailed experimental characterization is missing. In the real world, many important chemical reactions take place under high temperature and high pressure conditions. Ab initio calculations have traditionally been thought of as zero-temperature, zero-pressure techniques, however they can be combined with atomistic thermodynamics to include the effects of finite temperatures and pressures. This allows predictive modelling of surface composition and structure under realistic conditions. 

We apply ab initio atomistic thermodynamic modelling techniques to the study of aluminium fluorides. We predict the atomistic structure and composition of crystalline a- and /3-AIF3 under realistic conditions. We then extend this work to make predictions of the true nature of the synthesized HS-AIF3 materials. An understanding of how the two differ may lead to improved synthesis methods that allow the production of materials with preferred characteristics. 

The tools and techniques used and described in this study are transferable to the study of many other materials. It is hoped that this chapter will demonstrate how recent advances in theoretical methods can be used to interpret experimental results and to predict and understand the functionality of new materials. 

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