Theoretical predictions of properties and adsorption behavior of group 1 and 2 elements, including elements 119 and 120, on the surface of gold from periodic DFT calculations

Properties of group 1 and 2 elements and their (oxy)hydrides, including those of elements 119 and 120, adsorbed on the gold (111) surface were calculated using the AMS ADF and periodic BAND software. The results show that all the group 1 elements' species should adsorb well on the surface of gold, with the following sequence in the adsorption strength MH > M > MOH. The species of elements 119 and 120 should adsorb most weakly in group 1 and 2, respectively, due to the strong relativistic stabilisation of the 8s AO. A reversal of trends in the adsorption energies, E-ads, and other properties is established in group 1 and 2 from the elements of the 6th row, Cs and Ba, respectively, due to reversal in the energies and space distribution of the ns AO. The latter is caused by the relativistic stabilisation and contraction of the ns AOs. The obtained E-ads values of the group 1 and 2 elements and their compounds, above 180 kJ/mol, mean that very high temperatures of the gas phase chromatography column with gold plated detectors are required to observe an adsorption equilibrium, i.e. a peak of the distribution of decay events in the column.