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Abstract
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Sandwich-type phthalocyanines represent a distinct category of organic complexes characterized by remarkable electronic and magnetic properties. This study investigates the electron transport properties of thorium phthalocyanine molecules through comprehensive theoretical analyses based on the first principles calculations. We systematically constructed and evaluated molecular devices incorporating bilayer (ThPc2), trilayer (Th2Pc3), and tetralayer (Th3Pc4) thorium phthalocyanine configurations. Detailed examination of transmission spectra and current-voltage characteristics across these layered structures reveals key factors governing device transport properties and establishes fundamental criteria for optimal structural design. Scattering state analysis provides insights into how primary transmission channels modulate wave function amplitudes, explaining the observed conductance variations. Notably, the electrical conductivity of both symmetric and asymmetric molecular devices demonstrates non-monotonic layer-dependent behavior, with ThPc2 devices exhibiting an order-of-magnitude conductivity reduction in both structural configurations. Comparative evaluation of different connection geometries highlights the significant influence of interfacial coupling on transport efficiency. These findings provide a valuable methodology for designing cluster-based molecular devices in next-generation molecular device research.
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