Applied Chemical Engineering

Carbenes Trapping on Aluminum–Magnesium Surface Implanted with Silicon, Germanium, Tin: Promising of Semiconductors by Molecular Modeling Approach

Fatemeh Mollaamin

Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University

Majid Monajjemi

Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University

Keywords: (S–& N–heterocycles) @(Ti–Al–Ga) complexes, BTA, 2MBT, 8HQ, ATR, DFT, Langmuir adsorption, CAM-B3LYP/EPR-III, LANL2DZ, 6-31 G(d, p).

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Abstract

The aim of this article is an investigation on the silicon, germanium and tin-decorated Al-Mg nanoalloy based on Langmuir adsorption by ONIOM model and DFT method. The fluctuation of NQR has been estimated the inhibiting role of pyridine and its derivatives (picoline, 3-picoline,4-picoline,2,4-lutidine) for  (Si, Ge, Sn)-doped Al-Mg alloy nanosheet due to concerning nitrogen  in the benzene ring of related heterocyclic compounds becoming close to the monolayer nanosurface of Al-Mg-X (X=Si, Ge, Sn) nanoalloys. The NMR spectroscopy has remarked that (Si, Ge, Sn)-doped Al-Mg alloy nanosheet has maximum band wavelengths approximately between 10 ppm-2000 ppm accompanying the sharpest peaks for inhibitors→ Al-Mg-X which are between 10 ppm -100 ppm.IR spectroscopy has exhibited that (Si, Ge, Sn)-doped Al-Mg alloy nanosheet with the fluctuation in the frequency of intra-atomic interaction leads us to the most influence in the vicinage atoms generated due to inter-atomic interaction. The maximum IR spectrum for complexes of [inhibitor→ Al-Mg-X (X=Si, Ge, Sn)] has been observed in the frequency range between 500 cm-1-3500 cm-1.This work exhibited that proper monitoring of the coating mechanism by Langmuir adsorption can illustrate inhibiting the aluminum nanoalloys corrosion through an investigation of their structural and thermodynamic properties.

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