Investigation of the electronic structure of the SbSeI cluster

The energy levels of valence bands (VBs) and core levels (CLs) of SbSeI single crystals have been investigated theoretically. A molecular model of the SbSeI crystal was used for the calculations of VBs and CLs by the Hartree–Fock method (UHF). This molecular cluster consisting of 20 molecules was used for calculations of the total and of the averaged density of states including atom vibrations. The averaged total density of states is more similar to the experimental X‐ray photoelectron spectra (XPS). The cluster‐model calculations showed that the splitting of the CLs in SbSeI may be caused by photoelectron emission from the atoms at the surface which are in a different valence state. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)