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

Abstract

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.

3 pages, 1 figure, 1 table, 22 references