Adsorption of inert gases including element 118 on noble metal and inert surfaces from ab initio Dirac-Coulomb atomic calculations

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The interaction of the inert gases Rn and element 118 with various surfaces has been studied on the basis of fully relativistic ab initio Dirac-Coulomb CCSD(T) calculations of atomic properties. The calculated polarizability of element 118, 46.3 a.u., is the largest in group 18, the ionization potential is the lowest at 8.91 eV, and the estimated atomic radius is the largest, 4.55 a.u. These extreme values reflect, in addition to the general trends in the Periodic Table, the relativistic expansion and destabilization of the outer valence 7p3/2 orbital. Van der Waals coefficients C3 and adsorption enthalpies ΔHads of Ne through element 118 on noble metals and inert surfaces, such as quartz, ice, Teflon, and graphite, were calculated in a physisorption model using the atomic properties obtained. The C3 coefficients were shown to steadily increase in group 18, while the increase in ΔHads from Ne to Rn does not continue to element 118: The large atomic radius of the latter element is responsible for a decrease in the interaction energy. We therefore predict that experimental distinction between Rn and 118 by adsorption on these types of surfaces will not be feasible. A possible candidate for separating the two elements is charcoal; further study is needed to test this possibility.

Original languageEnglish
Article number144106
JournalJournal of Chemical Physics
Volume129
Issue number14
DOIs
StatePublished - 2008

Funding

FundersFunder number
Israel Science Foundation

    Fingerprint

    Dive into the research topics of 'Adsorption of inert gases including element 118 on noble metal and inert surfaces from ab initio Dirac-Coulomb atomic calculations'. Together they form a unique fingerprint.

    Cite this