First-Principles Investigations of Precursor Molecules for Microclusters

Details of the reactive processes by which TiC and TiN microclusters are formed from precursor molecules in the gas phase are not clearly understood. We have performed ab initio calculations based on density functional theory methods in order to get some insight into the chemical reactions of precursor molecules. Using microcanonical molecular-dynamics we have simulated scattering processes between molecules consisting of the elements Ti, Cl, N and H. The simulations show that fluctuations of the kinetic energy can be large enough to break up bonds at moderate temperatures.