Modeling the behaviour of adsorbed chlorine atoms on a copper surface

Abstract

In the thesis of N. Batenburg unexpected domain boundary behaviour was observed for chlorine on a copper surface. The aim of this thesis is to create a model for the behaviour of adsorbed chlorine atoms on a copper surface, to better understand the domain boundary behaviour. The copper was cut along the (111) Miller plane, resulting in a hexagonal lattice. We present the Ising and the hard hexagon model before moving onto the full model used for the chlorine atoms on the copper surface.

For the final model first only two-point interaction was considered. It was found that the energy density of the domain walls found by N. Batenburg was higher than the energy density of other types of domain walls. Only when extreme values for the parameters are used, the energy density of the domain walls found by N. Batenburg become the lowest. However, when these parameters are used in a simulation, other congurations, which were not considered in the analysis, are found. We conclude that solely considering two-point interaction results in an inaccurate model, as the domain boundary behaviour found by N. Batenburg cannot be reproduced. An attempt was made to include three-point interaction,
but due to a lack of time this attempt has not been successful. The three-point interaction has to be investigated further to create a more accurate model. Furthermore, the topology of the system could prove to be key to creating an accurate model.