DV-Xα Calculations of Charge Exchange between D+ and TiC, TiCxO(1-x), and SrO Surfaces during Low Energy D+ Scattering

Abstract

Electronic structures for D+ ( H+) interacting with surface clusters of TiC (001), oxygenated TiC (001) ( TiCx O(1-x )), and SrO (001) have been calculated using self-consistent-charge discrete variational Xα methods, and the results used to successfully explain local charge exchange during low energy D+ scattering from the anionic component of the surfaces. The calculations show that the character of the surface peak formed in the D+ energy spectrum is target specific and is largely controlled by the size of the energy difference between the highest occupied molecular orbital (HOMO) and the antibonding molecular orbital containing the majority of the H 1s character (H-MABO). Calculations also demonstrate that the energy difference between the HOMO and the H-MABO is dependent on the charge of the cluster, which can be modified in covalent and metallic bonds by electron flow from atoms outside the cluster.