Adsorption Properties of Hydrides, Oxides and Oxyhydrides of Group 15 and 16 Superheavy Elements and Their Homologues on Gold Surface: A Relativistic DFT Approach

Abstract

Adsorption energies, Eads, of hydrides, oxides, and oxyhydrides of the superheavy elements (SHEs) Mc and Lv, as well as their lighter homologues Bi and Po, on the Au(111) surface were obtained via relativistic periodic density functional theory (DFT) calculations using the AMS BAND software. The compounds under investigation are MH and MO(OH) (for M = Bi or Mc), as well as MO, MO2 and MH2 (for M = Po or Lv) and BiPo. This theoretical work aims to support 'one-atom-at-a-time' gas-phase chromatography experiments on the reactivity/volatility of SHEs. All the investigated molecules exhibit strong interactions with the gold surface. The results are in accordance with the currently available experimental data for Po and Bi and their compounds. The MH2 of the 16th group elements and MH3 of the 15th group elements are identified as the most volatile among the considered compounds. With the exception of MO2, 16th group SHE compounds exhibit similar reactivity to their lighter homologues, which complicates experimental differentiation. In contrast, the Eads differences observed for Bi and Mc compounds are more pronounced, facilitating differentiation between them.