Aufsatz in einer Fachzeitschrift
The electronic structure and properties of group 8 oxides MO4, where M=Ru, Os, and Element 108, Hs
Details zur Publikation
Autor(inn)en: | Pershina, V.; Bastug, T.; Fricke, B.; Varga, S. |
Publikationsjahr: | 2001 |
Zeitschrift: | The Journal of Chemical Physics |
Seitenbereich: | 792-799 |
Jahrgang/Band : | 115 |
Erste Seite: | 792 |
Letzte Seite: | 799 |
ISSN: | 0021-9606 |
Zusammenfassung, Abstract
Fully relativistic density functional calculations have been performed for group 8 tetroxides MO4, where M=Ru, Os, and element 108, Hs. The electronic structure analysis has shown HsO(4) to be very similar to OsO4, with the covalence and stability increasing from OsO4 to HsO(4). Using models of atom-slab interactions, adsorption enthalpies of RuO4 and HsO(4) on the quartz surface have been calculated using some models of physisorption. The volatility of the single species was shown to have the following trend, RuO4< OsO(4)less than or equal to HsO(4), with differences in the adsorption enthalpies between the species being almost within the experimental uncertainty of +/-1.5 kJ/mol. (C) 2001 American Institute of Physics.
Fully relativistic density functional calculations have been performed for group 8 tetroxides MO4, where M=Ru, Os, and element 108, Hs. The electronic structure analysis has shown HsO(4) to be very similar to OsO4, with the covalence and stability increasing from OsO4 to HsO(4). Using models of atom-slab interactions, adsorption enthalpies of RuO4 and HsO(4) on the quartz surface have been calculated using some models of physisorption. The volatility of the single species was shown to have the following trend, RuO4< OsO(4)less than or equal to HsO(4), with differences in the adsorption enthalpies between the species being almost within the experimental uncertainty of +/-1.5 kJ/mol. (C) 2001 American Institute of Physics.
