Berlin 2015 – wissenschaftliches Programm
DS 32.5: Vortrag
Mittwoch, 18. März 2015, 17:30–17:45, H 0111
Computational scanning of phthalocyanine hetero-structures for molecular spintronic applications — •Tobias Birnbaum, Torsten Hahn, and Jens Kortus — Institut für Theo. Physik, TU BA Freiberg, Leipziger Str. 23, 09599 Freiberg
The combination of different functionalized metal phthalocyanines was found to lead to new charge- and spin transfer compounds. The high degree of freedom in functionalization and/or metal center allows the controlled engineering of charge transfer and spin with respect to optimizing properties for possible application of these materials in molecular spintronic applications [1,2]. We will present an extensive computational study of metal phthalocyanines functionalized with electron donating and electron accepting side groups. The trends in frontier energy levels are analyzed and from the level alignment between individual molecules promising candidates for new hetero-structures can be selected. For selected examples we demonstrate that this simplified procedure is actually capable to deliver a correct forecast. A subsequent spatial sampling of a phthalocyanine dimer configuration space is studied in terms of a cost-benefit analysis. Although the method utilizes spin-resolved all-electron DFT calculations, the information on stability, possible spin groundstates, as well as coupling constants can be worth the effort. The detailed analysis is used as input to guide further experimental studies.
 R. Friedrich, S. Lindner, T. Hahn, C. Loose, S. Liebing, M. Knupfer, and J. Kortus, Phys. Rev. B 87, 115423 (2013).  R. Friedrich, B. Kersting, and J. Kortus, Phys. Rev. B 88, 155327 (2013).