Classical trajectories studies of DIET from calcium fluoride

Abstract

We investigate desorption of positive ions resulting from the repulsive environment created by core-hole Auger decay from relaxed CaF 2 surfaces. The molecular dynamics simulations in the lamina geometry (with two-dimensional ion-lattice summation) is used. For both (011) and (111) surfaces the simulation with changed charge without providing additional kinetic energy does not lead to the ejection of F + ion due to the lattice rearrangement and trapping of the ion. We also assume that the positive ion gains a substantial amount of kinetic energy at the onset of simulations, crudely mimicking ion-stimulated desorption. For the (011) surface the results are extremely sensitive to the size of the considered system, in sharp contrast to the ejection of positive ions from alkali halides. For a 384 ion system, ejection occurs if the kinetic energy, equal to 0.25 eV or more, is delivered to the F + ion at the start of the simulation. For a 768 ion system ejection occurs only for the initial kinetic energy of 4 eV. This result is probably caused by inadequate classical potential and lack of full convergence of the two-dimensional Ewald summation scheme for a highly disordered system. For the (111) surface with 1536 ions in the cell, ejection occurs for an initial kinetic energy of 0.4 eV.