Theoretical chemistry for chemical identification of the heaviest elements

Adsorption of element 112 on various types of surfaces was studied on the basis of fully relativistic four-component Density-Functional Theory (DFT) electronic structure calculations for atoms, dimers and atom-cluster systems. Using models of localized and mobile adsorption, the equilibrium adsorption temperature for element 112 is predicted with respect to that of Hg on quartz and gold surfaces. On quartz, element 112 should be stronger adsorbed than Hg by about 5 kJ/mol (or by 5 degrees higher temperatures) due to the stronger van der Walls interaction. This is caused by the relativistically contracted smallest atomic radius of element 112. On surface of gold, element 112 should be weaker adsorbed than Hg by about 20 kJ/mol, i.e., at about 100 degrees lower temperatures than Hg. The predicted similarity to Hg indicates that element 112 should be a transition metal forming intermetallic compounds with Au and other metals due to the relatively large involvement of the relativistically destabilized 6d orbitals in bonding. The difference in adsorption enthalpy between Hg and element 112 depends, however, on the adsorption position.