A Theoretical Study on the Adsorption Behavior of Element 113 and Its Homologue Tl on a Quartz Surface: Relativistic Periodic DFT Calculations

Abstract

Tl on the (2 x 2) supercell. Starting position: on top of the Si upper atom.

Online chemical adsorption studies of Hg, Tl, and Pb on SiO2 and Au surfaces in preparation for chemical investigations on Cn, Nh, and Fl at TASCA

“…Presumably, this was similar in the earlier work reported in [30]. Theoretical studies agree that reactions of Tl with the SiO 2 surface are likely [20]. Our experimental results do not give a clear indication which chemical species of Tl was observed in our experiments.…”

“…This is caused by large relativistic stabilization of the 7s and 7p 1/2 valence atomic orbitals (AOs) and large spin-orbit (SO) splitting of the 7p AOs [13][14][15][16][17]. Nh, on the contrary, is expected to be rather reactive due to the availability of one unpaired electron in the ground state configuration 7s 2 7p 1/2 [18][19][20][21][22]. However, the strong relativistic contraction and stabilization of the 7s and 7p 1/2 AOs and the large SO splitting are also expected to significantly reduce its reactivity when compared to that of Tl, such that its interaction strength with surfaces might be expected to be reduced compared to Tl.…”

Colloquium : Superheavy elements: Oganesson and beyond

“…Thus one might speculate that Fl is liquid at room temperature. The possibility of future adsorption experiments of Nh on an inert surface has been explored theoretically (Pershina, 2016;Pershina et al, 2008b).…”

First Study on Nihonium (Nh, Element 113) Chemistry at TASCA

“…Thus, the reactivity of both Mc and Nh has to be taken into account. Nihonium and moscovium are predicted to be less reactive than their nearest homologues Tl and Bi, respectively ( Pershina et al, 2009 ; Fox-Beyer and van Wüllen, 2012 ; Rusakov et al, 2013 ; Pershina, 2016 ; Pershina and Iliaš, 2019 ; Trombach et al, 2019 ; Pershina et al, 2021 ). The calculated first ionization potential ( IP ) of Nh (7.306 eV) ( Eliav et al, 1996 ) is larger than that of Tl (6.11 eV).…”

“…The unpaired p 1/ 2 -electron may cause increased chemical reactivity, while the spherical 7p 1/2 orbital is relativistically stabilized. Accordingly, Nh is predicted to be more reactive upon adsorption on gold and quartz surfaces than its neighbors Cn and Fl, but less reactive than Tl, its nearest homologue in group 13 ( Pershina et al, 2009 ; Fox-Beyer and van Wüllen, 2012 ; Rusakov et al, 2013 ; Pershina, 2016 ; Pershina et al, 2021 ). The large spin-orbit splitting in the 7p shell is reflected in its chemical behaviour - Nh appears to be more inert than lighter homologues in the group 13, but can form stable compounds, such as hydrides or hydroxide NhOH.…”