Theoretical description of elastic atom—atom scatteringd

Abstract

Recent measurements of Lindhard's scattering function are used as starting point for some theoretical investigations of the elastic atom-atom scattering within the quasistatic model. Good agreement is found for scattering of light ions on heavy atoms. For heavy collision partners the theoretical results agree in average with the experiments but don't provide the oscillations in full magnitude. This deviation is caused by neglecting the deformation of electron distributions.Ausgehend von neueren Rlessungen der Lindhardschen Streufunktion werden einige theoretische Untersuchungen zur elastischen Atom-Atom-Streuung im Rahmen des quasistatischen Modells gemacht. I m Falle der Streuung leichter lonen a n schweren Atomen wird eine gute Ubereinstimmung erhalten. Fur schwere StoSpartner stimmen die theoretischen Ergebnisse im Mittel mit den Experimenten uberein, liefern jedoch zu sehwache Oszdlationen. Diese Abweichung entsteht durch das Vernachlassigen der Deformation der Elektronenverteilungen.

Superstructures of oxygen and sulphur on a Fe(110) surface via fast atom diffraction

“…V ind is calculated numerically in a statistical model taking into account electrostatic, kinetic, and exchange contributions. 55 The calculations are based on electron distributions for free atoms obtained from electron wave functions by Clementi and Roetti. 56 With these potentials we obtained good agreement with respect to the rainbow 10.…”

Rainbow scattering under axial surface channeling from a KCl(001) surface

“…However, compared with the calculations of Kim and Gordon, 23,24 we considered Roothaan-Hartree-Fock wave functions published by Clementi and Roetti 39 as described in Ref. 40. Furthermore, our calculations are not restricted to atomic closed-shell partners.…”

MD simulation of ion implantation damage in AlGaAs: II. Generation of point defects

“…It is based on the GaAs and AlAs potential given by Smith [19] and Sayed et al [13] and splined to a more realistic repulsive interatomic interaction potential [20] for smaller distances.…”

“…The quantity b ð0Þ ij is the constant contribution to the bond-order term (independent of the environment) given by b ij for the special case that all atoms occupy ideal lattice sites. Therefore, the potential V Te 2 ðr ij Þ is a pure pair potential which can be well splined to the repulsive interatomic interaction potential V rep 2 ðr ij Þ [20]. For a more detailed description of the potential used see the previous part of this series [17].…”