The interaction of atoms with a LiF(001) surface revisited.

J.E. MIRAGLIA; M. S. GRAVIELLE

Palm Cove

Simposio; 25th International Symposium on Ion-Atom Collisions (ISIAC); 2017

ISIAC Committee

Pairwise additive potentials for closed- and open- shell atoms interacting with a LiF(001) surface arerevisited by including an improved description of the crystal electron density, as well as non-local electron density contributions. The electron distribution around each ionic site of the crystal is described with an onion model that takes into account the influence of the Madelung potential. From such densities, binary interatomic potentials are then derived by using well-known non-local functionals. Rumpling and contributions due to projectile polarization and van der Waals forces are also included. The potential model is assessed by contrasting angular positions of rainbow and supernumerary rainbow maxima produced by fast grazing incidence of He, N, Ne, S, Cl, Ar, and Kr with available experimental data.