Molecular simulation of (Al--Ga) surface garnished with chromium metal for organic material detecting: A DFT study
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Functional Materials Letters (Q4) | ||
| Dergi ISSN | 1793-6047 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2023 |
| Cilt / Sayı / Sayfa | 16 / 7 / 123–148 | DOI | 10.1142/S1793604723400283 |
| Makale Linki | https://doi.org/10.1142/S1793604723400283 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| Al–Ga surface doped with chromium (Cr) is theoretically studied using first-principles density functional theory (DFT) at the CAM-B3LYP/EPR-III, LANL2DZ, 6-31+G(d,p) level of theory to explore the chemical adsorption and corrosion inhibition of organic carbenes through coating process. Crystal structure of Cr–(Al–Ga) surface was coated by S–&N–heterocyclic carbenes of benzotriazole (BTA), 2-mercaptobenzothiazole (2MBT), 8-hydroxyquinoline (8HQ) and 3-amino-1,2,4-triazole-5-thiol (ATR). The NMR spectroscopy of the adsorption of BTA, 2MBT, 8HQ, and ATR on the Cr-doped Al–Ga nanoalloy surface represents that this surface can be employed as the magnetic S–&N–heterocyclic carbene sensors. In fact, Cr site in Cr–(Al–Ga) nanoalloy surface has bigger interaction energy amount from Van der Waals’ forces with BTA, 2MBT, 8HQ, and ATR that might cause them large stable towards coating data on the nanosurface. It has been … |
| Anahtar Kelimeler |
| 2MBT | 8HQ | ATR | BTA | Cr–(Al–Ga) surface |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 3 |
| Google Scholar | 3 |