Gas-surface interactions and semiconductor/insulator defects

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We develop methodology to study technologically vital gas-surface and solid state processes.  There are two main thrusts to this work.  The first is appropriate to studying gas-surface interactions with, and defect dynamics within, non-conducting crystals like silicon.  The method is based on Systematic Molecular Fragmentation developed by Collins and coworkers, in which the non-conducting crystal is broken up into overlapping molecular fragments amenable to being modelled with ab initio quantum chemistry calculations.  Using this fragmentation, the energies of vibrational and reactive processes within the crystal can be studied, as well as reactive and inelastic collisions of gas phase molecules with the surfaces of such crystals.  The second thrust is the correct treatment of periodicity in the interaction of gas phase molecules with a crystalline surface, no matter what the nature of the underlying material is.  This requires a special adaptation of the classical Grow process, using coordinates invariant with translation when close to the surface, but independent of translation when far from the surface.  It is intended that such an interpolation will allow detailed modelling of important industrial and technological gas-surface catalysis.  (With Michael Collins, Dong Hui Zhang, Geert-Jan Kroes, Cristina Diaz)

Updated:  24 October 2017/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC