Relativistic ab initio Study of HgAu, Homologue of the Superheavy 112Au

Predictions of the interaction of the superheavy elements with various surfaces are essential for their identification and separation. Recently, we have predicted the adsorption properties of the superheavy element 112 on inert surfaces [1]. The calculations were performed using the fully relativistic Dirac-Coulomb Hamiltonian combined with the coupled cluster method. The accuracy of the results was verified by performing the same calculations on mercury, which is a lighter homologue of element 112, and for which experimental data exist. For Hg, the results obtained were in excellent agreement with the experimental values, and we expect the same accuracy for its superheavy homologue. Similar investigations were performed on element 114 and Pb. In this work we investigate the adsorption of superheavy element 112 and Hg on gold through the fully relativistic ab initio electronic structure calculations for the dimers 112Au and HgAu. The calculations have been completed for HgAu. Those for 112Au are under way. The electronic structure calculations are performed using the DIRAC package [2]. In order to take relativity into account, we employ the 4-component Dirac–Coulomb Hamiltonian,