ELECTRONIC STRUCTURE AND EXCITED STATES OF MOLECULAR CRYSTALS OF ANTIMONY AND TELLURIUM HEXAHALOGENIDES
A. A. Dotsenko, O. L. Shcheka, V. I. Vovna
Far Eastern Federal University, Vladivostok, Russia
Keywords: люминесценция, электронная структура, s-ионы, гексагалогениды, молекулярные кристаллы, рентгеновская фотоэлектронная спектроскопия, теория функционала плотности, luminescence, electronic structure, s ions, hexahalogenides, molecular crystals, X-ray photoelectron spectroscopy, density functional theory
Abstract
The article examines the electronic structure and orbital nature of luminescence excitation in a series of molecular crystals with the general formula E n AX6, where En 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.
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