Cluster Expansion for Oxygen on Pt(111)

Adsorbate lateral interactions affect both the structure of the overlayer and the energetics of elementary events. They are thus responsible for spatial correlations and adsorbate ordering, and also result in spectator species influencing the stability of initial, transition or final states of elementary events, thereby affecting the activation energies thereof.1 A recent study by Schneider and co-workers2 demonstrated how such effects can be simulated using cluster expansions in Monte Carlo simulation combined with kinetic modelling. Such a cluster expansion Hamiltonian can be set up in Zacros file energetics_input.dat as shown in this tutorial.