|
|||||
|
|
How to Build Molecules with Large Magnetic Anisotropy |
|
| Authors: | Jordi Cirera Dr. Eliseo Ruiz Prof. Dr. Santiago Alvarez Prof. Dr. Frank Neese Prof. Dr. Jens Kortus Prof. Dr. |
| Affiliation: | 1. Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 647, Barcelona 08028 (Spain), Fax: (+34)?93‐4907725;2. Lehrstuhl für Theoretische Chemie, Universit?t Bonn, Wegelerstrasse 12, 53115, Bonn (Germany), Fax: (+49)?228‐739064;3. Institut für Theoretische Physik, TU Bergakademie Freiberg, Leipziger Str. 23, 09596 Freiberg (Germany), Fax: (+49)?3731‐39‐4005 |
| Abstract: | Predicting single‐molecule magnets? Magnetic anisotropy, a property that plays a key role in single‐molecule magnets (SMMs), has been analyzed by using theoretical methods. Mononuclear complexes and the dependence of the magnetic anisotropy on their geometrical and electronic structure, as well as how such mononuclear complexes must be combined as building blocks to obtain polynuclear complexes with large anisotropy (see figure) are considered.  |
| Keywords: | density functional calculations iron magnetic properties manganese zero‐field splitting |