Fully Relativistic Density-Functional-Theory Calculations for Intermetallic Compounds of Pb and Element 114

Theoretical predictions of adsorption behaviour is very important for chemical identification of the heaviest elements using gas-phase chromatography techniques or electrochemical deposition from aqueous solutions. Earlier, we have predicted the adsorption enthalpy Hads and the temperature Tads for element 112 with respect to that of Hg on gold (100) surface [1,2]. Recent experiments have confirmed theoretically predicted similarity of element 112 with Hg [3]. This work is an initial step in the long-term project on predicting adsorption behaviour of element 114 with respect to that of Pb on various metal surfaces. Here, we present calculations of binding energies De and other spectroscopic properties of the dimers of Pb and element 114 with group 10, 11 and 14 elements. The calculations were performed using the 4component Density Functional Theory method (4c-DFT) in the spin-polarized version (non-collinear approximation) [4]. The results for group 10 and 11 dimers are summarized in Table 1. Results for the dimers of Pb and element 114 with group 14 elements are given in Table 2.