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. 2020 Dec 21;59(52):23636-23640.
doi: 10.1002/anie.202011976. Epub 2020 Oct 22.

Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas

Odile R Smits  1 , Jan-Michael Mewes  2 , Paul Jerabek  3 , Peter Schwerdtfeger  1
Affiliations

Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas

Odile R Smits et al. Angew Chem Int Ed Engl. .

Abstract

Oganesson (Og) is the last entry into the Periodic Table completing the seventh period of elements and group 18 of the noble gases. Only five atoms of Og have been successfully produced in nuclear collision experiments, with an estimate half-life for 294 118 Og of 0. 69 + 0 . 64 - 0 . 22 ms.[1] With such a short lifetime, chemical and physical properties inevitably have to come from accurate relativistic quantum theory. Here, we employ two complementary computational approaches, namely parallel tempering Monte-Carlo (PTMC) simulations and first-principles thermodynamic integration (TI), both calibrated against a highly accurate coupled-cluster reference to pin-down the melting and boiling points of this super-heavy element. In excellent agreement, these approaches show Og to be a solid at ambient conditions with a melting point of ≈325 K. In contrast, calculations in the nonrelativistic limit reveal a melting point for Og of 220 K, suggesting a gaseous state as expected for a typical noble gas element. Accordingly, relativistic effects shift the solid-to-liquid phase transition by about 100 K.

Keywords: Monte Carlo simulations; density functional theory; free energy calculations; melting and boiling processes; oganesson.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
(a) Heat capacities for the finite icosahedral clusters, simulated with the RX2C 2‐body potential. (b) Extrapolation from the finite cluster to the bulk melting temperature. In maroon, the extrapolation to the bulk 2‐body melting temperature. The 3‐body correction is estimated as the difference between the extrapolated melting temperature of the 2‐body (in yellow) and the 3‐body corrected melting temperatures for the N=147–923 clusters (in green). The final 3‐body corrected melting temperature is indicated with the vertical grey line.
Figure 2
Figure 2
Comparison of the potential energy curves obtained with the 2+3+4 body CC potential and various density functionals along the stretching coordinate of fcc bulk Og. DFT curves scaled (λ) to the same potential depth as the 2+3+4‐body potential at equilibrium distance are also shown (dashed lines).
Figure 3
Figure 3
Melting points of the noble gases obtained with the PTMC periodic simulations plotted against their respective cohesive energy. In yellow squares the 2‐body melting temperatures plotted against their cohesive energies, with the black line showing the linear fit. The grey line shows the LJ potential scaled line. In green triangles the 3‐body corrected values and in maroon circles the experimental values.
See this image and copyright information in PMC

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