Two-component relativistic density functional theory modeling of the adsorption of element 114(eka-lead) on gold

Phys Chem Chem Phys. 2010 Apr 28;12(16):4152-6. doi: 10.1039/b923875a. Epub 2010 Mar 10.

Abstract

A cluster modeling of the interaction of an eka-Pb atom with the stable Au(111) surface using accurate small-core relativistic pseudopotentials and two-component non-collinear DFT is reported. The results obtained with two different types of exchange-correlation functionals (generalized-gradient and hybrid) are generally consistent and give rise to E114/Au(111) adsorption energy estimates within the range 0.4-0.5 eV. Substantial differences between the E114-Au and Pb-Au interactions are further corroborated.