As early as 1975, Pitzer suggested that copernicium, flerovium, and oganesson are volatile substances behaving like noble gas because of their closed-shell configurations and accompanying relativistic effects. It is, however, precarious to predict the chemical bonding and physical behavior of a solid by knowledge of its atomic or molecular properties only. Copernicium and oganesson have been analyzed very recently by our group. Both are predicted to be semiconductors and volatile substances with rather low melting and boiling points, which may justify a comparison with the noble gas elements. Here, we study closed-shell flerovium in detail to predict its solid-state properties, including the melting point, by decomposing the total energy into many-body forces derived from relativistic coupled-cluster theory and from density functional theory. The convergence of such a decomposition for flerovium is critically analyzed, and the problem of using density functional theory is highlighted. We predict that flerovium in many ways does not behave like a typical noble gas element despite its closed-shell 7 configuration and resulting weak interactions. Unlike the case of noble gases, the many-body expansion in terms of the interaction energy does not converge smoothly. This makes the accurate prediction of phase transitions very difficult. Nevertheless, a first prediction by Monte Carlo simulation estimates the melting point at 284 ± 50 K. Furthermore, calculations for the electronic bandgap suggests that flerovium is a semiconductor similar to copernicium.
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14 August 2022
Research Article|
August 08 2022
From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium
Special Collection:
Nature of the Chemical Bond
Edison Florez
;
Edison Florez
a)
(Data curation, Formal analysis, Investigation)
1
Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland
, Private Bag 102904, 0745 Auckland, New Zealand
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Odile R. Smits
;
Odile R. Smits
b)
(Conceptualization, Data curation, Formal analysis, Investigation, Software, Supervision, Validation, Visualization, Writing – original draft, Writing)
1
Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland
, Private Bag 102904, 0745 Auckland, New Zealand
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Jan-Michael Mewes
;
Jan-Michael Mewes
c)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Validation, Writing – original draft, Writing)
2
Mulliken Center for Theoretical Chemistry, University of Bonn
, 53115 Bonn, Germany
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Paul Jerabek
;
Paul Jerabek
d)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software)
3
Institute of Hydrogen Technology, Helmholtz-Zentrum Hereon
, Max-Planck-Strasse 1, D-21502 Geesthacht, Germany
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Peter Schwerdtfeger
Peter Schwerdtfeger
e)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing)
1
Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland
, Private Bag 102904, 0745 Auckland, New Zealand
e)Author to whom correspondence should be addressed: [email protected]
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
d)
Electronic mail: [email protected]
e)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the JCP Special Topic on Nature of the Chemical Bond.
J. Chem. Phys. 157, 064304 (2022)
Article history
Received:
April 30 2022
Accepted:
July 13 2022
Citation
Edison Florez, Odile R. Smits, Jan-Michael Mewes, Paul Jerabek, Peter Schwerdtfeger; From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium. J. Chem. Phys. 14 August 2022; 157 (6): 064304. https://doi.org/10.1063/5.0097642
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