Theoretical Study of the Rh-B Complex in Silicon

An atomic cluster RhBSi₂₅ is used to model the silicon crystal locally perturbed by the complex Rh-B which is formed by a tetrahedral interstitial Rh atom and a substitutional B atom. The electronic structure of the system was calculated using Xo-SW molecular orbital theory. The analysis of charge distribution indicates that the ionic model is not suitable to describe this system.