Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Physical Sciences and Mathematics
Hybrid Quantum And Molecular Mechanics Embedded Cluster Models For Chemistry On Silicon And Silicon Carbide Surfaces, James R. Shoemaker
Hybrid Quantum And Molecular Mechanics Embedded Cluster Models For Chemistry On Silicon And Silicon Carbide Surfaces, James R. Shoemaker
Theses and Dissertations
Fabrication of silicon carbide SiC semiconductor devices are of interest for aerospace applications because of their high-temperature tolerance. Growth of an insulating SiO2 layer on SiC is a poorly understood process, and sometimes produces interface defects that degrade device performance. Accurate theoretical models of surface chemistry, using quantum mechanics QM, do not exist because of the huge computational cost of solving Schroedingers equation for a molecular cluster large enough to represent a surface. Molecular mechanics MM, which describes a molecule as a collection of atoms interacting through classical potentials, is a fast computational method, good at predicting molecular structure, …