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

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

2012-02-21

arxiv.org/abs/1202.4723v1

Physics

Chemical Physics

3 pages, 1 figure, 1 table, 22 references

Scientific paper

Interactions of Cn (element 112) atoms 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 account for spin-dependent relativistic effect. The results demonstrate the failure of RDFT with simple generalized-gradient and hybrid functionals in describing Cn--Au bonds in complex systems.

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