We present a theoretical study on the adsorption and spin transport properties of magnetic Fe@C28 using Ab initio calculations based on spin density functional theory and non-equilibrium Green’s function techniques. Fe@C28 tends to adsorb on the bridge sites in the manner of C–C bonds, and the spin-resolved transmission spectra of Fe@C28 molecular junctions exhibit robust transport spin polarization (TSP). Under small bias voltage, the transport properties of Fe@C28 are mainly determined by the spin-down channel and exhibit a large spin polarization. When compressing the right electrode, the TSP is decreased, but high spin filter efficiency (SFE) is still maintained. These theoretical results indicate that Fe@C28 with a large magnetic moment has potential applications in molecular spintronics.
Employing the first-principles calculations within density functional theory (DFT) combined with the nonequilibrium Green's function, we investigated the interfacial electronic, magnetic, and spin transport properties of Mn 2 CoAl/Ag/Mn 2 CoAl current-perpendicular-to-plane spin valves (CPP-SV). Due to the interface rehybridization, the magnetic moment of the interface atom gets enhanced. Further analysis on electronic structures reveals that owing to the interface states, the interface spin polarization is decreased. The largest interface spin polarization (ISP) of 78% belongs to the MnCo T -terminated interface, and the ISP of the MnMn T1 -terminated interface is also as high as 45%. The transmission curves of Mn 2 CoAl/Ag/Mn 2 CoAl reveal that the transmission coefficient at the Fermi level in the majority spin channel is much higher than that in the minority spin channel. Furthermore, the calculated magnetoresistance (MR) ratio of the MnCo T -terminated interface reaches up to 2886%, while that of the MnMn T1 -terminated interface is only 330%. Therefore, Mn 2 CoAl/Ag/Mn 2 CoAl CPP-SV with an MnCo-terminated interface structure has a better application in a spintronics device.
Sustainable reactive dyeing of cotton in green non-nucleophilic solvents was investigated. Dye fixation in the new medium was modeled using DFT calculations with the aim of understanding the role of organic bases. The novel procedure uses non-nucleophilic green solvents instead of water to eliminate the dye hydrolysis. All residuals in the spent dye bath could be conveniently recycled and reused. The three major stages in cotton reactive dyeing, cellulose swelling, dye adsorption and dye fixation were optimized respectively. Two organic bases and potassium carbonate were studied for dye fixation. The mechanisms of the amine-promoted dye fixation were modeled using density function theory (DFT) calculations. The formation of the amine-dye intermediate was elucidated and analyzed using high performance liquid chromatography (HPLC) analysis. The quaternary ammonium catalysis effect on intermediates forming was observed. A 10-cycle repeated dyeing sequence was demonstrated using Reactive orange 5 to give consistently high shade buildup, excellent colorfastness and dramatic reduction in resource consumption. The results have implications for better understanding the new hydrolysis-free and recyclable solvent dyeing process.
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