Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach
Literature Information
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti
We report on a theoretical study of the electronic transport properties of binuclear complexes of metals of the VIII group bridged by pyrazine. Metal–porphyrazine units have been combined in order to investigate symmetric and non-symmetric species with particular focus on their current rectification properties. Transmission functions and I–V characteristics of the various species have been computed using a Non-Equilibrium Green Function with a simplified treatment of the molecule–lead interaction. The results obtained show an overall moderate asymmetry in the current along the molecules, which is of the donor–σ–acceptor type and follow the trend of the ionization potential of the metals in the binuclear system. The bias-dependent rectification ratio, which is significant in a limited voltage window, can be explained in terms of the alignment of the occupied orbitals of the metallic fragments that contribute to the HOMO and HOMO − 1 of the supermolecule. The possible improvement of the rectification performance of such a class of molecules has also been investigated exploiting suitable substitution by electron-withdrawing groups.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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