Induced Metals on BN-Nanotube by DFT/EPR Methods
Yazarlar (3)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Central Tehran Branch, İran
Sara Shahriari Islamic Azad University, Central Tehran Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry A | ||
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2021 |
| Cilt / Sayı / Sayfa | 95 / 1 / – | DOI | 10.1134/S003602442115019X |
| Özet |
| Abstract: In this study, the isolated boron nitride nanotube has been characterized using the B3LYP exchange-correlation functional of theory by electron paramagnetic resonance of EPR3 basis set. Then the effect of metals such as Li, Na, K, Be, Mg, and Ca inside BN–nanotube has been investigated. Nuclear Magnetic Resonance (NMR) parameters such as, isotropic chemical shielding, anisotropic chemical shielding, asymmetry, chemical shift anisotropy and total atomic charges of BN–nanotube including of metal systems have been calculated with GIAO approximation. It has been shown that the behavior of chemical shift tensor components (isotropic and anisotropic), chemical shift anisotropy, asymmetry and devotion depending on the metal that locating at the center of BN–nanotube that some of periodic transformations. Also, Atomic charge have considered to full alternation B, N and metal atoms in BN–nanotube determined the active sites of structures. Thermo chemical functions of relative enthalpy (ΔH), entropy (ΔS) and free Gibbs energy (ΔG) have been calculated. Our investigation exhibited that some metal atoms can strongly bind to the BN–nanotube to enhance the potential electronic molecular effects of these compounds for various applications. |
| Anahtar Kelimeler |
| BN–nanotube | metal | NMR | thermochemical |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 2 |