Computational Design of Mn<SUB>4</SUB> Molecules with Strong Intramolecular Exchange Coupling

Authors

  • Nguyen Anh Tuan Faculty of Physics, Hanoi University of Science, VNU, Hanoi, Vietnam
  • Nguyen Van Thanh Faculty of Physics, Hanoi University of Science
  • Tran Thi Thuy Nu Faculty of Physics, Hanoi University of Science
  • Nguyen Huy Sinh Faculty of Physics, Hanoi University of Science
  • Vu Van Khai Faculty of Physics, Hanoi University of Science <br> and <br> National Univesity of Civil Engineering
  • Dam Hieu Chi Faculty of Physics, Hanoi University of Science<BR> and <BR> School of Materials Science, Japan <BR> Advanced Institute of Science and Technology
  • Shin-ichi Katayama School of Materials Science, <BR> Japan Advanced Institute of Science and Technology

DOI:

https://doi.org/10.15625/0868-3166/21/2/108

Abstract

The geometric and electronic structures of [Mn44+Mn3+33-L2 -)33-X -(OAc) - 3(dbm) -3] (L = O, X = F, dbmH = dibenzoyl-methane) molecule has been studied by first-principles calculations. It was shown in our previous paper that the ferrimagnetic structure of Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules is determined by the $\pi $ type hybridization between the $d_{z^2}$ orbitals at the three high-spin Mn$^{3 + }$ ions and the $t_{2g}$ orbitals at the Mn$^{4 + }$ ion by the $p$ orbitals at the $\mu _{3}$-L$^{2 - }$ ions. To design new Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules having much more stable ferrimagnetic state, one approach is suggested. That is controlling the Mn$^{4 + }$-($\mu _{3}$-L$^{2 - })$-Mn$^{3 + }$ exchange pathways by rational variation in $\mu _{3}$-L ligands to strengthen the hybridization between Mn ions. By this ligand variation, $J_{AB}$ can be enhanced by a factor of 3. Our results should facilitate the rational synthesis of new single-molecule magnets.

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Author Biographies

Dam Hieu Chi, Faculty of Physics, Hanoi University of Science<BR> and <BR> School of Materials Science, Japan <BR> Advanced Institute of Science and Technology

1-1, Asahidai, Nomi, Ishikawa, 923-1292 Japan

Shin-ichi Katayama, School of Materials Science, <BR> Japan Advanced Institute of Science and Technology

1-1, Asahidai, Nomi, Ishikawa, 923-1292 Japan

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Published

28-06-2011

How to Cite

Tuan, N. A., Thanh, N. V., Nu, T. T. T., Sinh, N. H., Khai, V. V., Chi, D. H., & Katayama, S.- ichi. (2011). Computational Design of Mn<SUB>4</SUB> Molecules with Strong Intramolecular Exchange Coupling. Communications in Physics, 21(2), 137. https://doi.org/10.15625/0868-3166/21/2/108

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Papers