Theoretical predictions of properties and adsorption behaviour of a superheavy element Lv and its lighter homolog Po, as well as of their various gas-phase compounds on hydroxylated quartz surfaces from periodic DFT calculations

Adsorption energies, Eads, of a superheavy element, Lv, and its lighter homolog, Po, as well as of their oxides, hydrides and hydroxides on hydroxylated quartz surfaces are calculated using a periodic density functional theory implemented in the AMS BAND software. It was shown that elemental Po and Lv should be the most volatile out of all the considered species over the quartz surface, with Eads of the order of van der Waals bond energies. Hydrides of Po and Lv should be less volatile than the elements with 20 kJ/mol larger Eads values. Oxides, hydroxides, and, paricularly, dioxides of these elements should be less volatile than the elements and hydrides, with a decreasing trend in volatility along this row. Lv species should be less volatile than the respective Po compounds. The obtained trend in Eads of the Po compounds is in overall agreement with experimental results.