Electronic structure and excited states of molecular crystals of antimony and tellurium hexahalogenides

Abstract

The article examines the electronic structure and orbital nature of luminescence excitation in a series of molecular crystals with the general formula E_nAX₆, where E_n are organic and inorganic cations (diphenylguanidinium, guanidinium, and cesium); n is the number of cations; AX₆ are Te(IV) and Sb(III) anions; X are the atoms of halogens Cl or Br. The electronic structure of these molecular crystals is determined from the data of X–ray photoelectron spectroscopy of the core and valence levels and еру quantum chemical modeling фе the density functional theory level together with the previously obtained single crystal X–ray diffraction data.