A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection
Yazarlar (4)
Prof. Dr. Serap Senturk Dalgic Trakya Üniversitesi, Türkiye
Zaid H. Al-Sawaff Kastamonu Üniversitesi, Türkiye
Seyfettin Dalgic Trakya Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Materials Science in Semiconductor Processing (Q2) | ||
| Dergi ISSN | 1369-8001 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 05-2023 |
| Cilt / Sayı / Sayfa | 158 / 1 / – | DOI | 10.1016/j.mssp.2023.107360 |
| Makale Linki | http://dx.doi.org/10.1016/j.mssp.2023.107360 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| In this work, we have presented a comparative study on Ribavirin (RBV) drug sensing and detection on the pristine and functionalized single-wall carbon nanotubes (f-SWCNTs) by Density Functional Theory (DFT) method. The pristine and metal-doped zigzag (4,0) and (6,0) SWCNTs were first considered for the RBV adsorption. All the probable positions of RBV adsorption were investigated to find which one is energetically favourable. The topology analysis of the Quantum theory of atoms in a molecule (QTAIM) with non-covalent interactions (NCI-RDG), Frontier molecular orbitals (FMO), Density of states (DOS), and non-linear optical (NLO) analysis were carried out to understand the molecular structure, electrical, electronic and optical properties of complexes. The charge analysis indicates that charge transfer is from the adsorbed RBV to the pristine and metal-doped (4,0) and (6,0) SWCNTs. The highest values of … |
| Anahtar Kelimeler |
| COVID-19 | DFT calculations | Doped carbon nanotubes | Drug carrier | Drug delivery vehicle | Ribavirin | Sensors | SWCNTs |
Science Direct
A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 9 |
| Google Scholar | 18 |