Abstract
Distorted cubane Mn4+Mn3+ 3 single-molecule magnets (SMMs) have been studied by first-principles calculations, i.e. [Mn4L3X(OAc)3(dbm)3] (L = O; X = F, Cl, and Br; dbmH = dibenzoyl-methane). It was shown in our previous paper (Tuan et al 2009 Phys. Chem. Chem. Phys. 11 717) that the ferrimagnetic structure of Mn4+Mn3+ 3 SMMs is dominated by π type hybridization between the dz2 orbitals at the three high-spin Mn3+ ions and the t2g orbitals at the Mn4+ ion. To design new Mn4+Mn3+ 3 molecules having much more stable ferrimagnetic states, one approach is suggested. This involves controlling the Mn4+-L-Mn3+ exchange pathways by rational variations in ligands to strengthen the hybridization between the Mn ions. Based on this method, we succeed in designing new distorted cubane Mn4+Mn3+ 3 molecules having Mn4+-Mn3+ exchange coupling of about 3 times stronger than that of the synthesized Mn4+Mn3+ 3 molecules. These results give some hints regarding experimental efforts to synthesize new superior Mn4+Mn3+ 3 SMMs.
| Original language | English |
|---|---|
| Article number | 015011 |
| Journal | Advances in Natural Sciences: Nanoscience and Nanotechnology |
| Volume | 2 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - 2011 Mar |
| Externally published | Yes |
Keywords
- Computational materials design
- First-principles calculation
- Single-molecule magnets
ASJC Scopus subject areas
- Materials Science(all)
- Industrial and Manufacturing Engineering
- Electrical and Electronic Engineering