Towards an accurate theoretical description of surface processes
2011
Molecular modelling methods are indispensable for both helping to understand experimental
results and to explore new materials. In this thesis we focus on theoretical methods that are
used to study activated processes at surfaces as well as those which can account for van der Waals
dispersion forces. To begin, we examine existing methods and develop a few new ones that are
suitable for identifying transition states in chemical reactions. We discuss in detail how the
various methods compare in efficiency for some simple chemical processes on an NaCl surface
(water diffusion and HCl dissociation). The interaction of water with salt is then extended,
focussing on the interaction of water clusters (up to 20 water molecules) with clean and defected
salt surfaces. The aim of this part of the thesis is to understand in detail the initial stages of
NaCl dissolution. In the remainder of the thesis we focus on a problem suffered by many current
density functional theory methods, namely their inability to accurately account for dispersion
forces. We test a recently proposed non-local functional and show how its accuracy can be
dramatically improved with some simple modifications. The new functional(s) are tested on a
wide variety of materials and highly encouraging results have been obtained.
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