Systematic theoretical investigation of the phthalocyanine based dimer: MnPc delta+/F16CoPc delta-

作者：Friedrich Rico^*; Lindner Susi; Hahn Torsten; Loose Claudia; Liebing Simon; Knupfer Martin; Kortus Jens

来源：Physical Review B, 2013, 87(11): 115423.

DOI：10.1103/PhysRevB.87.115423

In this paper, we present a systematic theoretical investigation of the phthalocyanine based dimer MnPc delta+/F16CoPc delta- within density functional theory framework. For all considered stacking geometries, a charge transfer from MnPc to F16CoPc is observed which is therefore identified as an intrinsic property of the molecular pair. In addition, a ferromagnetic coupling of the molecular magnetic moments within the dimer is always observed due to 90 degrees superexchange and direct-exchange contributions. The comparison of the calculated absorption spectra of the different stacking arrangements to the experimentally recorded electron energy-loss spectrum strongly indicates the beta stacking to be preferred over all others. Only for this geometry an experimentally observed excitation around 0.6 eV is reproduced by the calculation. DOI: 10.1103/PhysRevB.87.115423

• 出版日期2013-3-18