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Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Res Ctr Mat Sci, Nagoya, Aichi 4648602, Japan.
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Res Ctr Mat Sci, Nagoya, Aichi 4648602, Japan.
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Res Ctr Mat Sci, Nagoya, Aichi 4648602, Japan.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0002-1312-1202
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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
Abstract [en]

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.
Keyword [en]
Mn-12 clusters, molecular magnets, super-reduction, spin states, density functional theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-229521DOI: 10.1002/pssr.201409094ISI: 000338021200006OAI: oai:DiVA.org:uu-229521DiVA: diva2:737197
Funder
Marcus and Amalia Wallenberg Foundation
Available from: 2014-08-12 Created: 2014-08-11 Last updated: 2016-11-08Bibliographically approved

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