Atomic properties of element 113 and its adsorption on inert surfaces from ab initio Dirac-Coulomb calculations

V. Pershina*, A. Borschevsky, E. Eliav, U. Kaldor

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Fully relativistic ab initio Dirac-Coulomb Fock-space coupled cluster calculations were performed on Tl and element 113. The calculated polarizabilty of element 113, 29,85 au, is the smallest in group 13, except for B. The estimated atomic and van der Waals radii of element 113 are also the smallest among these elements. Using the calculated atomic properties and an adsorption model, adsorption enthalpies of elements Al through 113 on inert surfaces, such as Teflon and polyethylene, are predicted. The trends in the atomic properties and ΔHads in group 13 were found to reverse from In to element 113, reflecting the strong relativistic contraction and stabilization of the outer np1/2 orbital, which are largest for element 113, The small values of ΔHads for element 113 on Teflon (14 kJ/mol) and polyethylene (16 kJ/mol) guarantee its transport from the target chamber to the chemistry set up, and the 6 kJ/mol difference relative to Tl values makes possible the separation and identification of the superheavy element on the inert surfaces.

Original languageEnglish
Pages (from-to)13712-13716
Number of pages5
JournalJournal of Physical Chemistry A
Volume112
Issue number51
DOIs
StatePublished - 25 Dec 2008

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