The process of dissociation of Cl2 molecule on the Ge(0 0 1)-p(1 × 2) surface

In this paper, we analyze theoretically four possible reaction paths during dissociative adsorption of chlorine molecule at the germanium surface. We have calculated the temporary atomic structures, local density of states and spatial distributions of charge density during the processes of dissociation and adsorption. Depending on the reaction path the properties of the system in the process can differ significantly from the final state.