Reactivity of Ts and At oxides and oxyhydrides with a gold surface from periodic DFT calculations

Abstract

Adsorption energies, E_ads, of oxides and oxyhydrides of the superheavy element (SHEs) Ts and of its lighter homologue At on the gold surface are predicted on the basis of relativistic periodic density functional theory calculations via AMS BAND software. The following compounds were considered: MO, MO₂, MOO, and MO(OH) (where M = At and Ts). The aim of this study is to support “one-atom-at-a-time” gas-phase chromatography experiments on reactivity/volatility of SHEs. The results obtained indicate that all the molecules investigated should interact fairly strongly with the gold surface, with those of Ts being more reactive than At ones. The similarity in the E_ads values of all the considered At compounds would make it challenging to differentiate between them while measuring their adsorption enthalpies, given experimental uncertainty. However, the difference in E_ads among Ts compounds is more pronounced, so that one should be able to differentiate between the species.