Two-component relativistic density functional theory modeling of the adsorption of element 114(eka-lead) on gold.
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.
Zaitsevskii
Andréi
A
RRC Kurchatov Institute, 1, Kurchatov sq., Moscow, 123182, Russia. zaitsevskii@kintech.ru
van Wüllen
Christoph
C
Rykova
Elena A
EA
Titov
Anatoly V
AV