Prediction of Adsorption of Element 113 on Inert Surfaces from ab initio Dirac-Coulomb Atomic Calculations

Element 113 has an isotope (A=284) with t1/2 =0.48 58 . 0 17 . 0 + − s, which makes it suitable for chemical studies. The element is expected to be volatile. Its adsorption behaviour is to be investigated by gas-phase chromatography experiments using silicon detectors of the chromatography column covered with gold layers. Feasibility experiments are under way, studying the adsorption behaviour of the nearest homolog, Tl [1]. Prediction of the adsorption enthalpy, ∆Hads, and temperature, Tads, of element 113 on gold surface is very important for the planned experiments. Information about adsorption on inert surfaces such as Teflon and polyethylene (PE) is also valuable, as these materials are used as transport capillaries from the target chamber to the detection system in the experimental setup. In this work, we predict the adsorption behaviour of element 113 and its homolog Tl on Teflon and PE on the basis of very accurate results of ab initio calculations of their atomic properties. The electronic structure calculations were performed using the DIRAC package [2]. In the Dirac-Coulomb (DC) ab initio method, the many-electron relativistic Dirac-Coulomb Hamiltonian