The origin of the correlation between surface reactivity and quantum-size effects, observed in recent experiments on the oxidation of ultrathin magnesium films, is addressed by means of ab initio calculations and model predictions. We show that the decay length in vacuum of the electronic local density of states at the Fermi energy exhibits systematic oscillations with film thickness, with local maxima induced when a quantum-well state at k(parallel to)=0 crosses the Fermi energy. The predicted changes in the decay length are expected to have a major impact on the electron transfer rate by tunneling, which has been proposed to control the initial sticking of O-2 in the oxidation process.
Surface reactivity and quantum-size effects on the electronic density decay length of ultrathin metal films
2006
Abstract
The origin of the correlation between surface reactivity and quantum-size effects, observed in recent experiments on the oxidation of ultrathin magnesium films, is addressed by means of ab initio calculations and model predictions. We show that the decay length in vacuum of the electronic local density of states at the Fermi energy exhibits systematic oscillations with film thickness, with local maxima induced when a quantum-well state at k(parallel to)=0 crosses the Fermi energy. The predicted changes in the decay length are expected to have a major impact on the electron transfer rate by tunneling, which has been proposed to control the initial sticking of O-2 in the oxidation process.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
