A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface

Abstract

Relativistic periodic calculations of adsorption energies of group-12 elements Hg and Cn and group-14 elements Pb and Fl on a hydroxylated (001) α-quartz surface at different adsorbate coverage have been performed using the ADF-BAND program. Results for the (4 × 4) supercell, being in good agreement with gas-phase chromatography experimental data for adsorption of Hg and Pb on quartz at zero coverage, indicate that Cn and Fl should not interact with the silicon oxide at room temperature. However, their moderately strong interaction with gold is expected. The reason for the non-interaction of Cn and Fl with SiO₂ is strong relativistic effects on their valence electron shells.