Title

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

Authors

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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