A theoretical study of the adsorption behavior of superheavy 7p-elements and their compounds on a surface of gold in comparison with their lighter homologs

Abstract

Adsorption energies, E_ads, of the 7th row superheavy elements (SHEs) Lv through Og, as well as of the homologous species of the 6th row elements Po through Rn on a gold surface are predicted on the basis of relativistic periodic density functional theory calculations via SCM BAND software. Since some of the elements can also form compounds such as hydrides and oxyhydrides under experimental conditions, the E_ads values of the MH (M = Bi/Mc, Po/Lv, At/Ts and Rn/Og) and MOH (M = At/Ts and Rn/Og) molecules on a gold surface were also calculated. The aim of this study is to support “one-atom-at-a-time” gas-phase chromatography experiments on the reactivity/volatility of SHEs. The obtained results show that, in agreement with earlier predictions using somewhat different approaches and with experimental results on Hg, Cn and Rn, the adsorption strength of the elements on the Au(111) surface should follow the sequence: Hg > Fl > Og > Cn ≫ Rn, with the E_ads values of less than 100 kJ mol⁻¹. The other elements and their compounds under consideration should adsorb much more strongly on the gold surface with E_ads values above 160 kJ mol⁻¹, which should make them indistinguishable with respect to E_ads in the chromatography column kept at room temperature and lower. However, with the further detector development, investigations of the chemical properties of these short-lived and less volatile SHEs and their compounds at high temperatures should be possible.