Issue 16, 2010
From the journal:

Physical Chemistry Chemical Physics

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

Andréi Zaitsevskii,*ab   Christoph van Wüllen,c   Elena A. Rykovad  and  Anatoly V. Titovb  

* Corresponding authors

a RRC “Kurchatov Institute”, 1, Kurchatov sq., Moscow, Russia
E-mail: zaitsevskii@kintech.ru

b B.P. Kostantinov Petersbourg Nuclear Physics Institute, Russian Academy of Sciences, Gatchina, Leningrad district, Russia

c Technische Universität Kaiserslautern and Forschungszentrum OPTIMAS, Erwin-Schrödinger-Straße 52, 67663 Kaiserslautern, Germany
E-mail: vanWullen@Chemie.Uni-KL.de

d Photochemistry Center, Russian Academy of Sciences, 7a-1 Novatorov st., Moscow 117421, Russia

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

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Article information

DOI
https://doi.org/10.1039/B923875A
Article type
Paper
Submitted
12 Nov 2009
Accepted
02 Feb 2010
First published
10 Mar 2010

Phys. Chem. Chem. Phys., 2010,12, 4152-4156

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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

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