Theoretical study of the exchange coupling interactions in a polyoxometalate Fe9W12 complex

被引：5
|
作者：
Ruiz, Eliseo
Cano, Joan
Alvarez, Santiago
Gouzerh, Pierre
Verdaguer, Michel
机构：
[1] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain
[2] Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain
[3] Univ Paris 06, CNRS, Lab CIM2, F-75252 Paris, France
来源：
POLYHEDRON | 2007年 / 26卷 / 9-11期
关键词：
exchange interactions; density functional calculations; polyoxometalates; magnetic properties; Fe-9; complex;
D O I：
10.1016/j.poly.2006.10.034
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in a Fe9W12 Polyoxometalate complex. The calculated values of the seven exchange coupling constants required by the molecular structure agree well with those reported previously for other Fe-III polynuclear complexes and give an S = 15/2 single determinant ground state, with a first excited state that has S = 5/2. (c) 2006 Elsevier Ltd. All rights reserved.
引用
收藏
页码：2161 / 2164
页数：4
相关论文
共 50 条
  • [1] Exchange coupling interactions in a Fe6 complex:: A theoretical study using density functional theory
    Cauchy, Thomas
    Ruiz, Eliseo
    Alvarez, Santiago
    PHYSICA B-CONDENSED MATTER, 2006, 384 (1-2) : 116 - 119
  • [2] Theoretical study of exchange coupling constants in an Fe19 complex
    Ruiz, E
    Rodríguez-Fortea, A
    Cano, J
    Alvarez, S
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2004, 65 (04) : 799 - 803
  • [3] Exchange interactions in a Fe5 complex:: A theoretical study using density functional theory
    Cauchy, Thomas
    Ruiz, Eliseo
    Alvarez, Santiago
    INORGANICA CHIMICA ACTA, 2008, 361 (14-15) : 3832 - 3835
  • [4] EXCHANGE COUPLING IN MAGNETIC MULTILAYERS - A THEORETICAL-STUDY OF FE/CR
    EDWARDS, DM
    MUNIZ, RB
    MATHON, J
    PHYSICA SCRIPTA, 1992, T45 : 91 - 94
  • [5] Exchange coupling and magnetocrystalline anisotropy of Fe/W superlattices
    Hamad, B. A.
    Richter, M.
    PHYSICAL REVIEW B, 2011, 83 (24)
  • [6] Theoretical determination of the exchange coupling constants of a single-molecule magnet Fe10 complex
    Rajaraman, G
    Ruiz, E
    Cano, J
    Alvarez, S
    CHEMICAL PHYSICS LETTERS, 2005, 415 (1-3) : 6 - 9
  • [7] Theoretical study of the exchange coupling in a Ni12 single-molecule magnet
    Venegas-Yazigi, Diego
    Ruiz, Eliseo
    Cano, Joan
    Alvarez, Santiago
    DALTON TRANSACTIONS, 2006, (22) : 2643 - 2646
  • [8] Exchange interactions and Neel temperature of a Fe monolayer on W(001): A first-principles study
    Sandratskii, LM
    Sasioglu, E
    Bruno, P
    PHYSICAL REVIEW B, 2006, 73 (01)
  • [9] Complex exchange coupling mechanisms in SRO/BFO/Fe heterostructures
    Greculeasa, S. G.
    Schinteie, G.
    Hrib, L. M.
    Stancu, V
    Pasuk, I
    Kuncser, A.
    Kuncser, V
    JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 773 : 338 - 345
  • [10] Complex exchange coupling mechanisms in SRO/BFO/Fe heterostructures
    Greculeasa, S.G.
    Schinteie, G.
    Hrib, L.M.
    Stancu, V.
    Pasuk, I.
    Kuncser, A.
    Kuncser, V.
    Journal of Alloys and Compounds, 2021, 773 : 338 - 345
12345