فهرست نشریات علمی دسترسی آزاد ایران

An innovative molecular switch, (Z)-2-phenyl-4-((phenylamino)methylene)-5-(trifluoromethyl)2,4-dihydro-3H-pyrazol-3-one, was theoretically designed and evaluated for its switching behavior using density functional theory (DFT) and nonequilibrium Green's function (NEGF) methods. Both the -NH and -OH tautomeric forms of the molecule were investigated. At the DFT-B3LYP/6-311++G** level, the -OH form exhibited a significantly stronger intramolecular hydrogen bond (13.5 kcal/mol) compared to the -NH form (7.0 kcal/mol). The molecular conductance was analyzed across silver, platinum, and gold electrodes, considering different adsorption sites (top, hollow, and bridge), through I-V characteristics, on/off ratios, transmittance spectra, and projected density of states (PDOS). A distinct transition from high to low resistance was observed upon switching from the -NH to the -OH form, confirming effective molecular switching behavior. Notably, the hollow site on the gold surface provided the highest switching efficiency. These results underscore the promise of this molecule as a candidate for next-generation molecular electronic and photonic devices.