The influence of Sc, V, Cr, Co, Cu, Zn as ferromagnetic semiconductors implanted on B5N10-nanocarrier for enhancing of NO sensing: An environmental eco-friendly investigation
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 | Computational and Theoretical Chemistry (Q3) | ||
| Dergi ISSN | 2210-271X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 07-2024 |
| Cilt / Sayı / Sayfa | 1237 / 1 / 114666–0 | DOI | 10.1016/j.comptc.2024.114666 |
| Makale Linki | https://doi.org/10.1016/j.comptc.2024.114666 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| This article wants to denote that substituting boron atoms in pristine B5N10_NC with transition metals (dopants) of X = Sc, V, Cr, Co, Cu, Zn as electron acceptors can be more efficient for NO adsorption. The partial density of states (PDOS) can evaluate a determined charge assembly between gas molecules and X–B4N10_NC which indicates the competition among dominant complexes of Sc, V, Cr, Co, Cu, Zn. Based on NQR analysis, X −doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge including 0.3710 (Cu), 0.5970 (Cr), 0.7392 (V), 0.7768 (Zn) and 0.8259 C (Sc), respectively, have presented the most tendency for being the electron acceptors. electron localization function (ELF) results have explained that a wider connected area occupied by an isosurface map for X–B4N10_NC, means that electron delocalization in these compounds is easier than … |
| Anahtar Kelimeler |
| DFT | Environmental pollution | Gas detecting | Nanomaterials | Transition metals |
Science Direct
The influence of Sc, V, Cr, Co, Cu, Zn as ferromagnetic semiconductors implanted on B5N10-nanocarrier for enhancing of NO sensing: An environmental eco-friendly investigation
| Atıf Sayıları | |
| Web of Science | 23 |
| Scopus | 29 |
| Google Scholar | 34 |