Non-adiabatic charge transfer process of oxygen on metal surfaces

Abstract

The dynamics of charge transfer processes of oxygen on metal surfaces are investigated. The analysis is based on a set of diabatic potential energy surfaces, each representing a different charged oxygen species. Empirical universal potential energy functions have been constructed that mimic the oxygen–silver, oxygen–aluminum and oxygen–cesium systems. The differences between the work functions of these metals are reflected in the potential parameters. The dynamics are followed by solving the multichannel time-dependent Schrödinger equation starting from oxygen in the gas phase. Only the direct short time part of the dynamics is followed leading to the creation O − 2 in the gas phase as well as dissociative chemisorption. A large portion of the wave function is trapped in molecular chemisorption charged states. It is found that the position of the crossing seam between potentials has a profound influence on the outcome.