Computer Simulation of Coaxial Impact-Collision Ion Scattering Spectroscopy Spectra of Clean Pt(111) Surface and Pt(111)-p(2×2)-O Surface

Abstract

The clean Pt(111) and Pt(111)-p(2×2)-O surfaces have been investigated using the computer simulation of coaxial impact-collision ion scattering spectroscopy (CAICISS). The computer simulations employing the atomic collisions in a crystalline target (ACOCT) program code, which treats the atomic collisions three-dimensionally and is based on the binary collision approximation (BCA), were carried out for the case of 3 keV He+ ions incident along the [211] azimuth of the clean Pt(111) and Pt(111)-p(2×2)-O surfaces. The comparisons between ACOCT results and experimental CAICISS data show that the experimental results on the clean Pt(111) surface are relatively well reproduced by the ACOCT simulations for no surface relaxation, and that the ACOCT simulations for the Pt(111)-p(2×2)-O surface appear the oxygen occupancy in the fcc-hollow sites over the hcp-hollow sites. The ACOCT results for the clean Pt(111) and Pt(111)-p(2×2)-O surfaces are consistent with the analyzed results of low-energy electron diffraction (LEED).