Ab initio study of element 113-gold interactions

被引：20

作者：

Zaitsevskii, Andrei ^{[1
,2
]}

Titov, Anatoly V. ^{[2
]}

Rusakov, Alexander A. ^{[3
]}

van Wuellen, Christoph ^{[4
,5
]}

机构：

[1] RRC Kurchatov Inst, Moscow 123182, Russia

[2] BP Konstantinov Petersburg Nucl Phys Inst, Gatchina 188300, Russia

[3] Yaroslavl State Univ, Dept Phys, Yaroslavl 150000, Russia

[4] Tech Univ Kaiserslautern, Fachbereich Chem, D-67663 Kaiserslautern, Germany

[5] Tech Univ Kaiserslautern, Forschungszentrum OPTIMAS, D-67663 Kaiserslautern, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 508卷 / 4-6期

基金：

俄罗斯基础研究基金会;

关键词：

CONSISTENT BASIS-SETS; CONVERGENT BASIS-SETS; SUPERHEAVY ELEMENTS; SPIN-ORBIT; APPROXIMATION; AU; ENERGY; AG; CU;

D O I：

10.1016/j.cplett.2011.04.062

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A comparative study of the interactions of element 113 and its lighter homologue Tl with gold is presented. The analysis is based on electronic structure calculations on small E113Au(n) (TlAu(n)) complexes combining highly accurate ab initio electron correlation treatment and the estimation of magnetic effects at the two-component relativistic density functional theory level. Implications for the modeling of the adsorption of E113 on gold surface are discussed. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：329 / 331

页数：3

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