Increasing corrosion resistance of binary Al-Alloy through implanting with some transition elements and heteroatom organic compounds
نویسندگان
چکیده
Decorating of Transition metals (TMs) on the "AlMg" nanoalloy has been studied basis Langmuir adsorption applying "ONIOM" model with three levels «high, medium and low» by using "LANL2DZ /6-31+G(d,p)/EPR-III", "semi-empirical" "MM2" functions. The fluctuation "NQR" estimated inhibiting role pyridine alkylpyridines containing 2-picoline (2Pic), 3-picoline (3Pic) ,4-picoline (4Pic), 2,4-lutidine (24Lut) for (Sc, Ti, Cr, Ni, Cu, Zn)-doped AlMg alloy nanosheet due to "N" atom in benzene cycle heterocyclic carbenes being near monolayer surface ternary "TM–(Al–Mg)" (TM= Sc, Zn) nanoalloys. "NMR" spectroscopy remarked In fact, NMR results 2Pic, 3Pic, 4Pic 24Lut molecules represent spin polarization TM Al–Mg surfaces that these can be employed as magnetic N-heterocyclic carbene sensors. "TM" sites have bigger interaction energy amount from "Van der Waals’ forces" its nitrogen family might cause them large stable towards coating data nanosurface. It criterion choosing linkage impacted existence close atoms aluminum magnesium "TM–(AlMg)" surfaces. Moreover, "IR" exhibited frequency intra-atomic leads us most considerable influence vicinage elements generated inter-atomic interaction. Comparison amounts versus dipole moment illustrated a proper accord among measured parameters based rightness chosen isotherm steps formation Py@Sc–(Al–Mg), Py@Ti–(Al–Mg), Py@Cr–(Al–Mg), Py@Ni–(Al–Mg), Py@Cu–(Al–Mg), Py@Zn–(Al–Mg) complexes. Thus, interval between during transition "Sc, Zn" nanoalloys, (N→TM), relation coefficient R² = 0.9284. present exhibit "TMs" doped "Al–Mg" theoretical methods.
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ژورنال
عنوان ژورنال: Acta Chimica Asiana
سال: 2023
ISSN: ['2550-049X', '2550-0503']
DOI: https://doi.org/10.29303/aca.v6i2.166