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

Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg, Stephan Irle

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)517-521
Number of pages5
JournalPhysica Status Solidi - Rapid Research Letters
Volume8
Issue number6
DOIs
StatePublished - Jun 2014
Externally publishedYes

Keywords

  • Density functional theory
  • Molecular magnets
  • Spin states
  • Super-reduction

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