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
收藏
页码：329 / 331
页数：3
相关论文
共 50 条
  • [21] AB-INITIO STUDY OF THE INTERMOLECULAR INTERACTIONS IN THE HOFMANN CLATHRATES
    RUIZ, E
    NOVOA, JJ
    ALVAREZ, S
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (08): : 2296 - 2306
  • [22] The ideal strength of gold under uniaxial stress: an ab initio study
    Wang, Hao
    Li, Mo
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (29)
  • [23] Ab initio study of gold-doped zigzag graphene nanoribbons
    Srivastava, Pankaj
    Dhar, Subhra
    Jaiswal, Neeraj K.
    APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2014, 117 (04): : 1997 - 2008
  • [24] Ab initio study of gold-doped zigzag graphene nanoribbons
    Pankaj Srivastava
    Subhra Dhar
    Neeraj K. Jaiswal
    Applied Physics A, 2014, 117 : 1997 - 2008
  • [25] Adsorption and diffusion of gold adatoms on graphene nanoribbons: An ab initio study
    Brito, W. H.
    Miwa, R. H.
    PHYSICAL REVIEW B, 2010, 82 (04)
  • [26] Study of H:Si(113)22 Structure by Scanning Tunneling Microscopy and Ab Initio Calculation
    Hara, Shinsuke
    Suzuki, Toru
    Takahashi, Issei
    Ohsumi, Takaki
    Fuse, Kazuyuki
    Fujishiro, Hiroki I.
    Irokawa, Katsumi
    Miki, Hirofumi
    Kawazu, Akira
    E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY, 2010, 8 : 261 - 265
  • [27] High-Level Ab Initio Calculations of Intermolecular Interactions: Heavy Main-Group Element π-Interactions
    Krasowska, Malgorzata
    Schneider, Wolfgang B.
    Mehring, Michael
    Auer, Alexander A.
    CHEMISTRY-A EUROPEAN JOURNAL, 2018, 24 (40) : 10238 - 10245
  • [28] Atomic Properties of Element 113 and Its Adsorption on Inert Surfaces from ab Initio Dirac-Coulomb Calculations
    Pershina, V.
    Borschevsky, A.
    Eliav, E.
    Kaldor, U.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (51): : 13712 - 13716
  • [29] Ab initio study of magnetic interactions of manganese-oxide clusters
    Kanda, Keita
    Yamanaka, Shusuke
    Saito, Tohru
    Kawakami, Takashi
    Kitagawa, Yasutaka
    Okumura, Mitsutaka
    Nakamura, Haruki
    Yamaguchi, Kizashi
    POLYHEDRON, 2011, 30 (18) : 3256 - 3261
  • [30] Ab initio study of stacking interactions in A- and B-DNA
    Alhambra, C
    Luque, FJ
    Gago, F
    Orozco, M
    JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (19): : 3846 - 3853
12345