Hydrogen scattering from a cesiated surface model

A cesiated surface model was considered to study the dynamics of hydrogen atom scattering using a semiclassical collisional method. Using dipole correction method, the work function of the considered surface, is calculated to be 1.81 eV (± 0.02) eV. The Potential Energy Surface for the interaction of H atoms with the surface was determined via first principle electronic structure calculations including the interaction with both Cs and Mo atoms of the surface. We found the scattered H atoms to have a negative partial charge of nearly 0.4 with the backscattered flux arising mainly from H atoms impinging directly (or very close) to Cs atoms on the surface. On the contrary, H atoms impinging in the voids between the Cs atoms propagate through the first Cs layer and remain adsorbed. The propagation occurs mainly in the vertical direction. The scattering probability after a very quick increase remains almost constant around an average value of 0.35.