Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super-reduction

Y. Nishimoto, H. Yoshikawa, K.Awaga, M. Lundberg, S. Irle
Physica stat. solidi RLL focus issue on “Functional Oxides”, Early View (2014).
DOI: 10.1002/pssr.201409094
Received: February 26, 2014, published online: April 25, 2014.
Highlighted as “VIP” paper. Part of a Focus Issue of “Functional Oxides”.

Density functional theory calculations on the neutral [Mn12]0 molecular magnet and super-reduced [Mn12]8– cluster were employed to investigate the experimental geometrical changes observed during discharging in a molecular cluster battery. It was found that for relevant low-spin states the eight electrons added in [Mn12]8– are mainly added to the outer eight Mn atoms, causing elongation of the bonds between outer Mn and their surrounding O atoms, while the inner Mn4 cluster is less affected by the reduction.

Schematic representation of the spin density of the neutral [Mn12]0 cluster and its super-reduced state [Mn12]8–, for which several possible spin states were found.

Comments are closed.