Interaction of Na, Mg, Al, Si with carbon nanotube (CNT): NMR and IR study
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
L. Mahdavian Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
M. Khaleghian Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Inorganic Chemistry | ||
| Dergi ISSN | 0036-0236 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2009 |
| Cilt / Sayı / Sayfa | 54 / 9 / 1465–1473 | DOI | 10.1134/S0036023609090216 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-70349212409&partnerID=MN8TOARS | ||
| Özet |
| A Quantum Mechanics (QM) is used for investigated the nature of metals transport and interaction with single-walled carbon nanotubes (SWCNTs) inter membranes. Metal species can be transported actively by a combination of SWCNT-membranes conducting channels that have been used for bio-molecular and detection. This study is based on the interaction of Na, Mg, Al, and Si with the structural features of SWCNTs in the ground state ab initio, HF theory and DFT calculation have been performed with the program Gaussian A7 package suite of programs. We used HF and DFT (B3LYP) method for calculation energy, chemical shift nucleus magnetic resonance and proportion thermodynamic by DFT-IR and DFT-NMR for RWCNT in absence and presence metals. The basis set used 6-31G and 6-31G*that increasing electronegativity metals increased the total energy. The proportion SWCNTs were changed by them. In this study presented a comprehensive on effects of metals on SWCNTs, which are on theirs electronic structure, and transfer of charge from metal to SWCNTs. The results are presented for T = 310 K, the temperature of human's body. © 2009 Pleiades Publishing, Ltd. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 85 |
| Scopus | 98 |