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Theoretical predictions of trends in spectroscopic properties of gold containing dimers of the 6p and 7p elements and their adsorption on gold

Pershina, V., Borschevsky, A., Anton, J. & Jacob, T., 14-Sep-2010, In : Journal of Chemical Physics. 133, 10, 10 p., 104304.

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Fully relativistic, four-component density functional theory electronic structure calculations were performed for the MAu dimers of the 7p elements, 113 through 118, and their 6p homologs, Tl through Rn. It was shown that the M-Au bond strength should decrease from the 6p to 7p homologs in groups 13 and 14, while it should stay about the same in groups 15 through 17 and even increase in group 18. This is in contrast with the decreasing trend in the M M bond strength in groups 15 through 17. The reason for these trends is increasingly important relativistic effects on the np AOs of these elements, particularly their large spin-orbit splitting. Trends in the adsorption energies of the heaviest elements and their homologs on gold are expected to be related to those in the binding energies of MAu, while sublimation enthalpies are closely connected to the binding energies of the MM dimers. Lack of a correlation between the MAu and MM binding energies means that no correlation can also be expected between adsorption enthalpies on gold and sublimation enthalpies in groups 15 through 17. No linear correlation between these quantities is established in the row of the 6p elements, as well as no one is expected in the row of the 7p elements. (c) 2010 American Institute of Physics. [doi:10.1063/1.3476470]

Original languageEnglish
Article number104304
Number of pages10
JournalJournal of Chemical Physics
Volume133
Issue number10
Publication statusPublished - 14-Sep-2010
Externally publishedYes

    Keywords

  • BOND COVALENT RADII, HEAVIEST ELEMENTS, ELECTRONIC-STRUCTURE, SUPERHEAVY ELEMENTS, METAL-SURFACES, APPROXIMATION, 4-COMPONENT, VOLATILITY, CHEMISTRY, MERCURY

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