A Theoretical Study on the Adsorption Behavior of Element 113 and Its Homologue Tl on a Quartz Surface: Relativistic Periodic DFT Calculations

Abstract

Adsorption of group-13 elements Tl and element 113 on a hydroxylated (001) α-quartz surface has been studied with the use of the relativistic periodic ADF-BAND code. Different adsorption coverage has been considered by modeling slabs and supercells of different size. Results for the (4 × 4) supercell turned out to be in good agreement with gas-phase chromatography experimental data for adsorption of Tl on quartz at zero coverage, being indicative of the proper adsorption modeling and the right choice of the exchange-correlation functional. Similar calculations for element 113, that adsorbs as single species, have given the adsorption energy, Eads, of about 60 kJ/mol, telling us that this element should interact with the quartz surface at room temperature. Its Eads should, however, be much smaller than Eads of Tl due to more pronounced relativistic effects on the valence 7s and 7p1/2 atomic orbitals. The Eads of element 113 on quartz is expected to be much lower than its Eads on gold.