Si 2p core-level shifts in small molecules: A first principles study
Si 2p con-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudopotential approach, the shifts are calculated both in the initial-state approximation and including core-hole relaxation effects. Overall, calculated Si 2p shifts show good agreement with experiment.
Record created on 2009-10-08, modified on 2016-08-08