Predictions of the Spin Configuration in Mn-12 Molecular Magnets Made Accurate with the Help of Hubbard U on the Ligand Atoms

    Authors

    S. Gangopadhyay; A. E. Masunov;S. Kilina

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. C

    Keywords

    DENSITY-FUNCTIONAL THEORY; TRANSITION-METAL DIMERS; ELECTRONIC-STRUCTURE; CHEMICAL-BONDS; MAGNETOSTRUCTURAL DYNAMICS; 2-PHOTON ABSORPTION; REACTION PATHWAYS; LOOP STRUCTURE; DFT; COMPLEXES; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, ; Multidisciplinary

    Abstract

    We predict Heisenberg exchange coupling J values between all metal centers for two different Mn-12-based molecular complexes. Both wheels are reported to have the ground spin state of multiplicity IS and weak antiferromagnetic couplings between two identical halves. The correct sign and order of the exchange couplings for all six magnetic interactions are predicted for the first time and are in agreement with experimental observations. Empirical tuning of the Hubbard repulsion term U for both metal and ligand atoms and geometrical optimization of the ground spin state were found to be crucial for accurate prediction of J values in the magnetic wheels.

    Journal Title

    Journal of Physical Chemistry C

    Volume

    118

    Issue/Number

    35

    Publication Date

    1-1-2014

    Document Type

    Article

    Language

    English

    First Page

    20605

    Last Page

    20612

    WOS Identifier

    WOS:000341337700063

    ISSN

    1932-7447

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