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Issue 48, 2017
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The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory

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Abstract

The cohesive energy of bulk copernicium is accurately determined using the incremental method within a relativistic coupled-cluster approach. For the lowest energy structure of hexagonal close-packed (hcp) symmetry, we obtain a cohesive energy of −36.3 kJ mol−1 (inclusion of uncertainties leads to a lower bound of −39.6 kJ mol−1), in excellent agreement with the experimentally estimated sublimation enthalpy of −38+12−10 kJ mol−1 [R. Eichler et al., Angew. Chem. Int. Ed., 2008, 47, 3262]. At the coupled-cluster singles, doubles and perturbative triples level of theory, we find that the hcp structure is energetically quasi-degenerate with both face-centred and body-centred cubic structures. These results provide a basis for testing various density-functionals, of which the PBEsol functional yields a cohesive energy of −34.1 kJ mol−1 in good agreement with our coupled-cluster value.

Graphical abstract: The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory

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Publication details

The article was received on 24 Oct 2017, accepted on 22 Nov 2017 and first published on 22 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP07203A
Citation: Phys. Chem. Chem. Phys., 2017,19, 32286-32295
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    The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory

    K. G. Steenbergen, J.-M. Mewes, L. F. Pašteka, H. W. Gäggeler, G. Kresse, E. Pahl and P. Schwerdtfeger, Phys. Chem. Chem. Phys., 2017, 19, 32286
    DOI: 10.1039/C7CP07203A

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