On the Reactivity of Diamond-Like Semiconductor Surfaces
The adsorption and decomposition of molecular oxygen and water on the (100) surface of diamond-like crystals (Si and Ge) have been studied by semiempirical quantum chemistry MNDO method in the framework of a cluster approach. The results show that both O 2 and H 2 O, on the two kinds of crystal surfaces, adsorb both molecularly and dissociatively. The dissociative process is always favoured from a thermodynamic point of view, but involves an activation energy in agreement with the experimental evidence.