Date of Award
Program or Major
Master of Science
Howard R Mayne
We have determined patterning and geometric properties of rigid-diatomic-molecular rotors, fixed on (square and triangular) the lattice site modeled by the Morse potential. Zero-K adlayer patterns were enhanced through the implementation of unconstrained multivariable function using derivative-free method (also known as simplex algorithm). Results have been obtained over wide geometry range for adlayer patterns composed of periodically repeated primary cell.
A primary focus of this work was the calculation of adlayer free energies and geometry at the ground state. Those were obtained from conformational search of the primary (2x2) cell to locate geometric configuration, which minimizes the total energy. The associated adlayer trends were interpreted in terms of nematic order parameters and characterized with the wallpaper group symmetry.
Berezutskiy, Gennadiy N., "A model study of adlayer pattern formation of a linear molecule on square and triangular lattices" (2011). Master's Theses and Capstones. 651.