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Interaction of copernicium with gold: Assessment of applicability of simple density functional theories

Authors

  • Andréi Zaitsevskii,

    Corresponding author
    1. Neutron Research Dept., FSBI Petersburg Nuclear Physics Institute, Gatchina, Leningrad 188300, Russia
    2. NBICS Center, NRC Kurchatov Institute, Kurchatova sq. 1, Moscow 123182, Russia
    • FSBI Petersburg Nuclear Physics Institute, Gatchina, Leningrad 188300, Russia
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  • Anatoly V. Titov

    1. Neutron Research Dept., FSBI Petersburg Nuclear Physics Institute, Gatchina, Leningrad 188300, Russia
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Abstract

Interactions of Cn (element 112) atom with small Au clusters are studied using accurate ab initio scalar relativistic coupled cluster method for correlation treatment and two-component relativistic density functional theory (RDFT) to take account of spin-dependent relativistic effects. The results demonstrate the failure of RDFT with simple generalized-gradient and hybrid functionals in describing Cn–Au bonds in complex systems. © 2013 Wiley Periodicals, Inc.

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