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Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn 12 cluster upon super‐reduction
Author(s) -
Nishimoto Yoshio,
Yoshikawa Hirofumi,
Awaga Kunio,
Lundberg Marcus,
Irle Stephan
Publication year - 2014
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201409094
Subject(s) - cluster (spacecraft) , magnet , schematic , density functional theory , chemistry , molecular magnets , spin states , reduction (mathematics) , spin (aerodynamics) , molecular cluster , chemical physics , atomic physics , crystallography , molecular physics , condensed matter physics , molecule , computational chemistry , physics , thermodynamics , inorganic chemistry , geometry , magnetic field , computer science , quantum mechanics , magnetization , mathematics , electronic engineering , engineering , programming language , organic chemistry
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.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. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)