4 years ago

Toward an automated analysis of exchange pathways in spin-coupled systems

Toward an automated analysis of exchange pathways in spin-coupled systems
Carmen Herrmann, Torben Steenbock
Understanding (super-)exchange coupling between local spins is an important task in theoretical chemistry and solid-state physics. We show that a Green's-function approach introduced earlier (Liechtenstein et al., J. Phys. F 1984, 14, L125; Steenbock et al., J. Chem. Theory Comput. 2015, 11, 5651) can be used for analyzing exchange coupling pathways in an automated fashion rather than by visual inspection of molecular orbitals. We demonstrate the capabilities of this approach by comparing it to previously published pathway analyses for hydroxy-bridged dinuclear copper complexes and an oxo-bridged dinuclear manganese complex, and employ it for discriminating between through-space and through-bond pathways in a naphthalene-bridged bisnickelocene complex. © 2017 Wiley Periodicals, Inc. Understanding coupling between local spins in molecules is essential for nanoscale spintronics, catalysis, biochemistry, and magnetic materials. We present a scheme for analyzing which parts of a structure are responsible for mediating such interactions (distinguishing, e.g., through-space and through-bondpathways, or ferromagnetic and antiferromagnetic contributions from different bridging ligands). This scheme may also be helpful for evaluating through-ligand and through-surface spin interactions in molecular chains on surfaces with the potential for spin-only information transfer.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.25081

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