| Methods of developing nanophase materials of controlled and uniform size distribution are critical to many emerging electronic and mechanical applications. The objective of this thesis is to develop a hierarchy of modes, based on quantum chemistry, statistical mechanics and the theory of rate processes, to enable a complete description of the nucleation and growth of nanoclusters of controlled size distributions. The model is applied to the process of nanocluster nucleation in expanding plasma or combustion nozzles, and is compared to the experimental results of the Minnesota group. The energetics of Si and C clusters containing up to size 10 atoms have been developed using ab initio and semi-empirical quantum mechanics. Rate constants have been developed for determining Si clustering rates as a function of time. The results of these calculations compare well to published experimental data. |
