{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T18:40:17Z","timestamp":1775414417678,"version":"3.50.1"},"reference-count":72,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2023,5,29]],"date-time":"2023-05-29T00:00:00Z","timestamp":1685318400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>In this study, we investigated the abilities of nitrogen and sulfur heterocyclic carbenes of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol regarding adsorption on an Al-Mg-Si alloy toward corrosion inhibition of the surface. Al-Si(14), Al-Si(19), and Al-Si(21) in the Al-Mg-Si alloy surface with the highest fluctuation in the shielding tensors of the \u201cNMR\u201d spectrum generated by intra-atomic interaction directed us to the most influence in the neighbor atoms generated by interatomic reactions of N \u2192 Al, O \u2192 Al, and S \u2192 Al through the coating and adsorbing process of Langmuir adsorption. The values of various thermodynamic properties and dipole moments of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol adsorbed on the Al-Mg-Si increased by enhancing the molecular weight of these compounds as well as the charge distribution between organic compounds (electron donor) and the alloy surface (electron acceptor). Finally, this research can build up our knowledge of the electronic structure, relative stability, and surface bonding of various metal alloy surfaces, metal-doped alloy nanosheets, and other dependent mechanisms such as heterogeneous catalysis, friction lubrication, and biological systems.<\/jats:p>","DOI":"10.3390\/computation11060108","type":"journal-article","created":{"date-parts":[[2023,5,30]],"date-time":"2023-05-30T02:04:21Z","timestamp":1685412261000},"page":"108","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":15,"title":["Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon"],"prefix":"10.3390","volume":"11","author":[{"given":"Fatemeh","family":"Mollaamin","sequence":"first","affiliation":[{"name":"Department of Food Engineering, Faculty of Engineering and Architecture, Kastamonu University, 37150 Kastamonu, Turkey"},{"name":"Department of Biology, Faculty of Science, Kastamonu University, 37150 Kastamonu, Turkey"}]},{"given":"Majid","family":"Monajjemi","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran 1496969191, Iran"}]}],"member":"1968","published-online":{"date-parts":[[2023,5,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3875","DOI":"10.1016\/j.actamat.2007.03.004","article-title":"Three-dimensional characterization of \u2018as-cast\u2019 and solution-treated AlSi12(Sr) alloys by high-resolution FIB tomography","volume":"55","author":"Lasagni","year":"2007","journal-title":"Acta Mater."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1080\/08927022.2022.2159996","article-title":"Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT\/ONIOM approach","volume":"49","author":"Mollaamin","year":"2023","journal-title":"Mol. 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