Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2010-10-07
Inorganic Chemistry 49:10902-6 (2010)
Physics
Condensed Matter
Strongly Correlated Electrons
18 pages, 1 table, 4 figures. Accepted to "Inorganic Chemistry"
Scientific paper
We investigate how the ligand substitution affects the intra-molecular spin exchange interactions, studying a prototypal family of single-molecule magnets comprising dodecanuclear cluster molecules [Mn12O12(COOR)16]. We identify a simple scheme based on accumulated Pauling electronegativity numbers (a.e.n.) of the carboxylate ligand groups (R). The redistribution of the electron density, controlled by a.e.n. 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.
Al-Saqer M.
Boukhvalov Danil W.
Dobrovitski Viatcheslav V.
Harmon Bruce N.
Katsnelson Mikhail I.
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