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Keywords:

  • superheavy elements;
  • relativistic density functional theory;
  • coupled cluster calculations

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.