| Yazarlar |
F. Mollaamin
Islamic Azad University, Science and Research Branch, Iran |
|
S. Mohajeri
Islamic Azad University, Science and Research Branch, Iran |
|
M. Monajjemi
Islamic Azad University, Science and Research Branch, Iran |
| Özet |
| Density functional theory (DFT) and HF are carried out at B3LYP/3-21G/6-31G/6-31G*/6-311G* level of theory to investigate the stability and ground state of B10N11 nanocone. In present work, NMR shielding parameters were calculated based on each atom to study the active sites in this system. In thermochemistry part of study, it was found that the best molecular orbital description for this molecule is 6-311G* level of theory. ©2011 Academic Journals. |
| Anahtar Kelimeler |
| Density functional theory (DFT) | Nanocone | NMR shielding tensors |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | International Journal of Physical Sciences |
| Dergi ISSN | 1992-1950 |
| Makale Dili | İngilizce |
| Basım Tarihi | 08-2011 |
| Cilt No | 6 |
| Sayı | 16 |
| Sayfalar | 4067 / 4074 |
