Evaluation of interatomic potentials for rainbow scattering under axial channeling at KCl(0 0 1) surface by three-dimensional computer simulations based on binary collision approximation

Abstract

The rainbow angles corresponding to prominent peaks in the angular distributions of scattered projectiles with small angle, attributed to rainbow scattering (RS), under axial surface channeling conditions are strongly influenced by the interatomic potentials between projectiles and target atoms. The dependence of rainbow angles on normal energy of projectile energy to the target surface, being experimentally obtained by Specht et al. for RS of He, N, Ne and Ar atoms under 〈100〉 and 〈110〉 axial channeling conditions at a KCl(001) surface with projectile energies of 1–60keV, was evaluated by the three-dimensional computer simulations using the ACOCT code based on the binary collision approximation with interatomic pair potentials. Good agreement between the ACOCT results using the ZBL pair potential and the individual pair potentials calculated from Hartree-Fock (HF) wave functions and the experimental ones was found for RS of He, N and Ne atoms from the atomic rows along 〈100〉 direction. For 〈110〉 direction, the ACOCT results employing the Moliere pair potential with adjustable screening length of O’Connor-Biersack (OB) formula, the ZBL pair potential and the individual HF pair potentials except for Ar→KCl using the OB pair potential are nearly in agreement with the experimental ones.