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

摘要

Adsorption of group-13 elements Tl and element 113 on a hydroxylated (001) alpha-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 X 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, E-ads, of about 60 kJ/mob telling us that this element should interact with the quartz surface at room temperature. Its E-ads should, however, be much smaller than E-ads of Tl due to more pronounced relativistic effects on the valence 7s and 7p(1/2) atomic orbitals. The E-ads of element 113 on quartz is expected to be much lower than its E-ads on gold.