Ab initiomolecular dynamics study of hydrogen removal by ion–surface interactions

The energy dependence of surface reactions has been investigated through ab initio MD simulations for collisions between Al 1+ and a gibbsite surface. No change in surface composition was observed for 0 eV initial kinetic energy of Al 1+ . An increase in energy to 3.5 eV resulted in extended surface migration of hydrogen, subsequent H 2 formation and desorption from the surface. These results may be understood based on thermodynamics and an increase in entropy upon H 2 formation. They are of fundamental importance for an increased understanding of thin film growth through the correlation between ion energy and film composition. They may also indicate a pathway to affect impurity incorporation during film growth.