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- W2024305745 abstract "The Non-Equilibrium Green’s Function method and the extended Hückel theory (the NEGF-EHT) are employed to study transmission functions and conductance of linear trimetal complexes, M3(μ3-dpa)4(NCS)2 (dpa = 2, 2′-dipyridylamide), M = Co, Ni, and Cr. The trend and orders of magnitude of the resulting conductance based on the independent electron approach are in good agreement with the experimental observations. Moreover, the effects of ligands on the conduction pathways of molecular wires are investigated comparatively by studying a family of hypothetical complexes coordinated with different ligands. We have found that one of the molecular orbitals consisting of the central dz2 orbitals in metal strings plays a major role in electron transport of linear trimetal complexes." @default.
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- W2024305745 date "2008-06-21" @default.
- W2024305745 modified "2023-09-25" @default.
- W2024305745 title "Charge Transport Through a Single Molecular Wire Based on Linear Multimetal Complexes: A Non-Equilibrium Green’s Function Approach" @default.
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- W2024305745 doi "https://doi.org/10.1021/jp801926d" @default.
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