Electronic structure and excited states of molecular crystals of antimony and tellurium hexahalogenides
| Autor: | A. A. Dotsenko, O.L. Shcheka, Vitaliy I. Vovna |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Valence (chemistry) Solid-state physics Inorganic chemistry chemistry.chemical_element 02 engineering and technology Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Inorganic Chemistry Crystallography X-ray photoelectron spectroscopy Antimony chemistry Excited state Materials Chemistry Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Single crystal |
| Zdroj: | Journal of Structural Chemistry. 58:1090-1100 |
| ISSN: | 1573-8779 0022-4766 |
| Popis: | 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 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. |
| Databáze: | OpenAIRE |
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