Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction

• 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.

Subject headings

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Keyword

Mn-12 clusters

molecular magnets

super-reduction

spin states

density functional theory

Publication and Content Type

ref (subject category)

art (subject category)