Quantum Study of Amino Acid Bind to Carbon Nanotube in View of Magnetic Properties
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
L. Kharghanian Islamic Azad University, Science And Research Branch, İran
M. Khaleghian
Islamic Azad University, Islamshahr Branch, İran
Islamic Azad University, Islamshahr Branch, İran
H. Chegini Islamic Azad University, Yazd Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Fullerenes Nanotubes and Carbon Nanostructures | ||
| Dergi ISSN | 1536-383X Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2014 |
| Cilt / Sayı / Sayfa | 22 / 8 / 709–725 | DOI | 10.1080/1536383X.2012.717563 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84896796250&partnerID=MN8TOARS | ||
| Özet |
| Investigation framework fast quantum conductance of the interaction between carbon nanotubes (CNTs) and biomolecules within a binding approximation is essential to the CNT-based nanotechnology and biotechnology. Nanotubes have also been successfully coated with proteins, nanocrystals, and metalloporphyrin through hydrogen bonding, and these coated tubes have great potentials in the areas of chemical sensors. In this study, the Quantum Mechanics (QM) is used for investigated the basis set effects on amino acids stability and their interaction with single-walled carbon nanotubes (SWCNTs). The geometry of the ALA and ARG have been identified through the HF level of theory using 6-31++G, 6-31+G, 6-31G* and 6-31G* basis sets. The HF method for ALA and ARG molecule has been obtained to study structural stability, total energy, and chemical shift nucleus magnetic resonance. The gauge including atomic orbital (GIAO) approach was applied for chemical shielding calculations. According to the GIAO method, NMR parameters have been evaluated. The contact angle between SWCNT and amino acids was changed. In this work, a comparison of the effects of contact angle on the electronic structure of amino acids has been carried out. The Gaussian quantum chemical package is used for all calculations. © 2014 Copyright Taylor & Francis Group, LLC. |
| Anahtar Kelimeler |
| ab initio | amino acid | GIAO | NMR | SWCNT |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 7 |
| Scopus | 22 |