Joseph Khalil   w.  Guillermo Bozzolo (Ohio Aerospace Inst.)(Gary Chottiner – Physics co-advisor)

Atomistic Modeling of the Co/Cu(111) Surface 

Observed surface features of Co growth on the Cu (111) surface show promise in enhancing electron transport, increasing magnetic sensitivity, and growing quantum wires.  Specific features include triangular-shaped islands with a height of two layers above the surface, decoration of the Cu step edges with mixed Co and Cu clusters, and monatomic deep pools of vacancies in the surface.  These features, substantiated with detailed experimental evidence, raise questions on the driving mechanisms and how they could be altered to achieve specific properties or particular applications.  In this project the BFS (Bozzolo-Ferrante-Smith) method for alloys, a quantum-approximate method particularly suited for large-scale atomistic simulations, will be applied to the Co system.  Parameterization of the Co/Cu system using first-principles calculated data, analytical calculations, and large-scale Monte Carlo simulations will be performed in order to elucidate the characteristics of the system (i.e. formation of islands on the Cu surface, their composition, orientation, and depth).   Results of these theoretical calculations will be compared to available experimental evidence, and atomistic driving forces for the studied features will be investigated.