First-principles calculation Mn clusters Molecular design Nano-piezomagnets Singlemolecule Singlemolecule Density functional theory Electronic properties Electronic structure Ligands Magnetic properties Magnets Manganese Manganese alloys Mn clusters
Issue Date:
2008
Publisher:
Computational Materials Science
Citation:
Volume: 44, Issue: 1, Page : 111-116
Abstract:
We present our studies of electronic structure and magnetic properties of Mn4 + Mn3
3 + singlemolecule
magnets (SMM), i.e, [Mn4 + Mn3
3 + O3 Cl4 (OAc)3 (py)3] (py = pyridine) and [Mn4 + Mn3
3 +
O3 Cl (OAc)3 (dbm)3] (dbmH = dibenzoyl-methane) molecules by using a first-principles all-electron
relativistic method within spin-polarized density functional theory. To investigate the possibility of ligands
controlling the electronic structure and magnetic properties, we designed and calculated the geometric and
electronic structures of twelve other Mn4 + Mn3
n + (n = 2, 3, 4) molecules with different peripheral-ligand
configurations. The electronic structure of Mnn+ ions, and the interatomic distances, electronic structure and
magnetic properties of Mn4 + Mn3
n + molecules display an interesting variation with n. ?? 2008 Elsevier
B.V. All rights reserved.
