Reexamination of the interaction of atoms with a LiF(001) surface

M. S. GRAVIELLE; J. E. MIRAGLIA

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS

AMER PHYSICAL SOC

Lugar: New York; Año: 2017 vol. 95 p. 22710 - 22721

1050-2947

Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface arerevisited by including an improved description of the electron density associated with the differentlattice sites, as well as non-local electron density contributions. Within this model, the electrondistribution around each ionic site of the crystal is described by means of an onion approach thataccounts for the influence of the Madelung potential. From such densities, binary interatomicpotentials are then derived by using well-known non-local functionals. Rumpling and long-rangecontributions due to projectile polarization and van der Waals forces are also included. We applythis pairwise additive approximation to evaluate the interaction potential between closed-shell - He,Ne, Ar, Kr, and Xe - and open-shell - N, S, and Cl - atoms and the LiF surface, analyzing therelative importance of the different contributions. The performance of the proposed potentials isassessed by contrasting angular positions of rainbow and supernumerary rainbow maxima producedby fast grazing incidence with available experimental data. One important result of our modelis that both van der Waals contributions and thermal lattice vibrations play a negligible role fornormal energies in the eV-range.