Electronic structures and properties of MAu and MOH, where M = Tl and element 113

Fully relativistic DFT calculations were performed for MAu and MOH, where M = Tl and element 113. Both 113Au and 113OH were found to be stable but weaker bound than their Tl homologs. The reason for the bond weakening is the relativistic stabilization of the main contributing 7p1/2(113) AO in contrast to the 6s, 6p1/2 and 6p3/2 AOs of Tl. On the basis of the calculations for MAu, an estimate of the adsorption enthalpy of element 113 on gold is given as −158.6 kJ/mol. In the oxygen atmosphere, 113OH is expected to be preferentially formed and adsorbed on gold.