Theoretical Predictions for the Chemical Identification of Superheavy Elements. Role of Relativistic Effects

Adsorption behaviour of element 112 and its homolog Hg on inert and transition-metal surfaces was predicted on the basis of fully relativistic density functional theory calculations. Influence of relativistic effects on the adsorption enthalpy and temperature was established by comparing results of the relativistic and nonrelativistic calculations. Relativistic effects were found to increase the adsorption enthalpy, or increase the adsorption temperature of element 112 on both types of the surfaces. They, however, influence the trend in group 12 in a different way depending on the surface. Thus, for adsorption on inert surfaces, T_ads^rel(112) > T_ads(Hg) > T_ads^nr(112), while for adsorption on transition-metal surfaces, T_ads(Hg) > T_ads^rel(112) > T_ads^nr(112).