Jump to main content
Jump to site search

Issue 16, 2010
Previous Article Next Article

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

Author affiliations

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.

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

Back to tab navigation

Publication details

The article was received on 12 Nov 2009, accepted on 02 Feb 2010 and first published on 10 Mar 2010


Article type: Paper
DOI: 10.1039/B923875A
Citation: Phys. Chem. Chem. Phys., 2010,12, 4152-4156
  •   Request permissions

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

    A. Zaitsevskii, C. van Wüllen, E. A. Rykova and A. V. Titov, Phys. Chem. Chem. Phys., 2010, 12, 4152
    DOI: 10.1039/B923875A

Search articles by author

Spotlight

Advertisements