Bernhard Schlegel is supported by the Theoretical and Computational Chemistry Program to develop and apply quantum chemical methods to studies of surface reactions in titanium nitride chemical vapor deposition and to classical trajectory investigations. He will carry out a detailed study of the barriers and transition states for reactions that govern titanium nitride film growth. Ab initio trajectory techniques will be applied to three-body fragmentation processes in organic species, branching ratios in translationally activated reactions, and reactions on surfaces with bifurcations. To make such calculations feasible, new computational capabilities will be developed in the areas of gradients and hessians, and of cluster embedding.
Chemical vapor deposition is an area of enormous chemical and technological importance, yet comparatively little is known about the reactions that contribute to film growth. Computational quantum chemistry can provide valuable thermochemical and gas phase reactivity data for metallo-organic film growth. Additionally, molecular dynamics provides insights into chemical reactivity that cannot be obtained from static calculations of transition states and reaction paths. Together, these projects open new realms of reactions for study that will enhance our understanding of surface chemistry.
