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Designing and Understanding Building Blocks for Molecular Spintronics

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Atomic- and Nanoscale Magnetism

Part of the book series: NanoScience and Technology ((NANO))

Abstract

Designing and understanding spin coupling within and between molecules is important for, e.g., nanoscale spintronics, magnetic materials, catalysis, and biochemistry. We review a recently developed approach to analyzing spin coupling in terms of local pathways, which allows to evaluate how much each part of a structure contributes to coupling, and present examples of how first-principles electronic structure theory can help to understand spin coupling in molecular systems which show the potential for photo- or redoxswitching, or where the ground state is stabilized with respect to spin flips by adding unpaired spins on a bridge connecting two spin centers. Finally, we make a connection between spin coupling and conductance through molecular bridges.

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Notes

  1. 1.

    Ideal local spin quantum numbers would be \(S_A=\frac{1}{2}\) for a spin center with formally one unpaired electron, while local spins reflect the decrease of this number that results from delocalization of unpaired spin density onto neighboring atoms such as ligands.

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Acknowledgements

For funding, we thank the DFG via SFB 668 (project B17). We are grateful for the support by and discussions with our collaborators within the SFB 668 and beyond, in particular Jürgen Heck, Alexander Lichtenstein, Elke Scheer, Christian Klinke, Martin L. Kirk, David A. Shultz, and their groups. Furthermore, we thank all Ph.D., master and bachelor students who have contributed to this project during the last years, in particular: Marc Philipp Bahlke, Martin Sebastian Zöllner, Joscha Nehrkorn, Conrad Stork, Aaron Bahde, Mariana Hildebrandt, Jos Tasche, Jonny Proppe, Jan Elmisz, Lea Freudenstein, Lawrence Rybakowski. We also gratefully acknowledge administrative support by Andrea Beese, Heiko Fuchs, and Beate Susemihl, and IT support and computing power by HLRN, the HPC cluster and team at the Regional Computing Center at University of Hamburg, and the chemistry IT service at University of Hamburg.

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Authors and Affiliations

  1. Institute for Inorganic and Applied Chemistry, University of Hamburg, Martin-Luther-King-Platz 6, 20146, Hamburg, Germany

    Carmen Herrmann, Lynn Groß, Bodo Alexander Voigt, Suranjan Shil & Torben Steenbock

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  1. Carmen Herrmann
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  2. Lynn Groß
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Correspondence to Carmen Herrmann .

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  1. Department of Physics, University of Hamburg, Hamburg, Germany

    Roland Wiesendanger

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Herrmann, C., Groß, L., Voigt, B.A., Shil, S., Steenbock, T. (2018). Designing and Understanding Building Blocks for Molecular Spintronics. In: Wiesendanger, R. (eds) Atomic- and Nanoscale Magnetism. NanoScience and Technology. Springer, Cham. https://doi.org/10.1007/978-3-319-99558-8_6

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