Theoretical Studies of Solvent Effect on Normal Mode Analysis and Thermodynamic Properties of Zigzag (5,0) Carbon Nanotube
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
H. Chegini Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
P. Farahani Islamic Azad University, Science And Research 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 | 01-2011 |
| Cilt / Sayı / Sayfa | 19 / 5 / 469–482 | DOI | 10.1080/1536383X.2010.494783 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-79957514426&partnerID=MN8TOARS | ||
| 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 |
Science Direct
Theoretical Studies of Solvent Effect on Normal Mode Analysis and Thermodynamic Properties of Zigzag (5,0) Carbon Nanotube
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 34 |
| Scopus | 96 |