Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction
2014 (English)In: Physica Status Solidi. Rapid Research Letters, ISSN 1862-6254, E-ISSN 1862-6270, Vol. 8, no 6, 517-521 p.Article in journal (Refereed) Published
Density functional theory calculations on the neutral [Mn-12](0) molecular magnet and super-reduced [Mn-12](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 [Mn-12](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 Mn-4 cluster is less affected by the reduction. [GRAPHICS] Schematic representation of the spin density of the neutral [Mn-12](0) cluster and its super-reduced state [Mn-12](8-), for which several possible spin states were found.
Place, publisher, year, edition, pages
2014. Vol. 8, no 6, 517-521 p.
Mn-12 clusters, molecular magnets, super-reduction, spin states, density functional theory
IdentifiersURN: urn:nbn:se:uu:diva-229521DOI: 10.1002/pssr.201409094ISI: 000338021200006OAI: oai:DiVA.org:uu-229521DiVA: diva2:737197
FunderMarcus and Amalia Wallenberg Foundation