Electronic Structure and Gas-Phase Behaviourof the Heaviest Elements

摘要

Electronic structures and gas-phase adsorption behaviour of the heaviest elements 112, 113 and 114 and of their lighter homologs Hg, TI and Pb is studied on the basis of ab initio Dirac-Coulomb atomic and four-component Density Functional Theory molecular and cluster calculations. The heaviest elements were shown to have low adsorption enthalpies on Teflon and should, therefore, be well transported through Teflon capillaries from the target chamber to the chemistry set up. Adsorption enthalpies of these elements on the Au(111) surface are predicted as -44.5 kJ/mol, -158.6 kJ/mol and -68.5 kJ/mol, respectively, giving the following sequence in the adsorption temperatures 113 > 114 > 112.