Journal Article

PreJuSER-13146

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Effect of ligand substitution on the exchange interactions in {Mn12}-type single-molecule magnets

Boukhvalov, D. ; Dobrovitski, V. ; Kögerler, P.FZJ* ; Al-Saqer, M. ; Katsnelson, M. ; Lichtenstein, A. ; Harmon, B.

2010
American Chemical Society Washington, DC

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Please use a persistent id in citations: doi:10.1021/ic101229p

Abstract: We investigate how ligand substitution affects the intramolecular spin exchange interactions, studying a prototypical family of single-molecule magnets comprising dodecanuclear cluster molecules [Mn(III)(8)Mn(IV)(4)O(12)(COOR)(16)]. We identify a simple scheme based on accumulated Pauling electronegativity numbers (AEN) of the carboxylate ligand groups (R). The redistribution of the electron density, controlled by the AEN of a ligand, changes the degree of hybridization between 3d electrons of manganese and 2p electrons of oxygen atoms, thus changing the exchange interactions. This scheme, despite its conceptual simplicity, provides a strong correlation with the exchange energies associated with carboxylate bridges and is confirmed by the electronic structure calculations taking into account the Coulomb correlations in magnetic molecules.

Keyword(s): J

Note: The work is financially supported by Stichting voor Fundamenteel Onderzoek der Materie (FOM), The Netherlands. Work at the Ames Laboratory was supported by the Department of Energy<SUP>-</SUP>Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

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Contributing Institute(s):

1. Elektronische Eigenschaften (IFF-9)
2. Jülich-Aachen Research Alliance - Energy (JARA-ENERGY)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2010

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