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Alternating stacks of neutral and ion-radical hydrocarbons. A feasible path to ferromagnetic materials?

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons48084

Ivanova,  A.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons47624

Baumgarten,  Martin
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons48143

Karabunarliev,  S.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons48889

Tyutyulkov,  N.
MPI for Polymer Research, Max Planck Society;

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Zitation

Ivanova, A., Baumgarten, M., Karabunarliev, S., & Tyutyulkov, N. (2002). Alternating stacks of neutral and ion-radical hydrocarbons. A feasible path to ferromagnetic materials? Physical Chemistry Chemical Physics, 4(19), 4795-4801.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000F-66CC-E
Zusammenfassung
Models of mixed crystal stacks composed of alternating ion- radicals and neutral molecules have been studied computationally in order to gain more insight into the effective magnetic exchange interaction. The B3LYP/6311G level has been used for DFT calculations and compared to AM1-CI results for sandwich-type monoradical dimers and biradical trimers. The isolated cation-radicals have also been characterised with respect to spin-density distribution. Effective ferromagnetic exchange through the spin-polarized spacer requires strong charge localisation on the radical units. If the parent neutral molecules of the ion-radical and the spacer have close values of the ionisation potential, the frontier molecular orbitals (MOs) of charged and neutral molecules mix. This mixing causes delocalisation of the unpaired electrons over the spacer, thus stabilising the singlet.