Theoretical Study of Boron Nitride Nanotubes with Armchair Forms
Yazarlar (3)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. Seyed Hosseini Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom 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 | 01-2013 |
| Cilt / Sayı / Sayfa | 21 / 5 / 381–393 | DOI | 10.1080/1536383X.2011.629752 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84868097946&partnerID=MN8TOARS | ||
| Özet |
| To investigate the electromagnetic interaction of molecules inside the nanotubes, we studied the nuclear magnetic resonance properties(NMR) and shielding parameters between nanotubes, after optimizing the structure of nanotubes with a formula BxNx (x = 2,3,4,5) with hybrid density functional theory (B3LYP) using the EPR-II basis set. We also performed natural bond orbital (NBO) analysis, which revealed some important atomic and structural features. Besides structural characteristics, the lowest unoccupied molecular orbital and the highest occupied molecular orbital for the lowest energy were calculated to examine the structural stability of the nanotubes. In NBO calculation, graphs of number occupied orbital p of atoms B and N were plotted versus the coefficients linear combinations. © 2013 Taylor & Francis Group, LLC. |
| Anahtar Kelimeler |
| boron nitride | Density Functional Theory | highest occupied molecular orbital | lowest unoccupied molecular orbital | Nanotube | Natural Bond Orbital |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 22 |
| Scopus | 82 |