| Yazarlar |
M. Monajjemi
|
|
H. Chegini
|
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
|
P. Farahani
|
| Özet |
| Normal mode analysis is an important tool for studying the structure and dynamics of nanosized systems. The vibrational frequencies obtained can be used to relate observed spectra to the details of the molecular structure, dynamics and other thermodynamic properties. It is important to understand the energetic, stability-dependent physical properties of zigzag (5, 0) carbon nanotube. In this study we have employed semi-empirical, DFT, molecular mechanic methods. Our results show that the process of introducing (5, 0) carbon nanotube to different dielectrics is energetically comparable in maximum energy; with increasing the dielectric, the energy declines and the stability increases. AM1and PM3 have the same results in the semi-empirical method and have good agreement relative to each other. Copyright © Taylor & Francis Group, LLC. |
| Anahtar Kelimeler |
| AM1 | heats of formation | molecular mechanics | PM3 | semi-empirical | Zigzag (5, 0) carbon nanotube |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Fullerenes Nanotubes and Carbon Nanostructures |
| Dergi ISSN | 1536-383X |
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2011 |
| Cilt No | 19 |
| Sayı | 5 |
| Sayfalar | 469 / 482 |
| Doi Numarası | 10.1080/1536383X.2010.494783 |
| Atıf Sayıları | |
| WoS | 33 |
| SCOPUS | 96 |
| Google Scholar | 66 |
