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

TL;DR

This study evaluates the effectiveness of simple density functional theories in modeling the interactions between copernicium atoms and gold clusters, revealing their limitations in accurately describing such bonds.

Contribution

It provides a comparative analysis of ab initio and relativistic DFT methods for Cn-Au interactions, highlighting the failure of simple RDFT functionals.

Findings

Simple RDFT functionals fail to accurately describe Cn--Au bonds.

Ab initio coupled cluster methods provide more reliable interaction data.

Relativistic effects are significant in modeling heavy element interactions.

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.