| Yazarlar |
M. Monajjemi
|
|
R. Faham
|
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
| Özet |
| To probe the ability of ions to enter and leave a nanotube interior, we calculated the energetic of a direct diffusion pathway for H +, Li +, Na +, K + cations to move through the (3,3), (4,4) and (5,5) open-ended single-walled carbon nanotubes (SWNTs) with ab initio techniques. For three nanotubes, there is no energy barrier for the Li + ions to enter the open tubes. In fact, there is a net decrease in the energy of the system, showing that the nanotubes actually act as an attractor for the Li + ions. Similar results also hold for the H + and Na + ions into (4,4) nanotube. These ions can easily diffuse and leave the nanotube from other side. H + strongly attract with the (3,3) nanotube but cannot diffuse and is trapped. Our results show that the entry of K + and Na + ions into (3,3) nanotube is forbidden. In contrast, (4,4) and (5,5) nanotubes for H + and K + ions and (5,5) nanotubes for Na + act as ion channels that conduct these ions. In all NT-H systems and (3,3) NT-Li system, the charge transferred between ion and nanotube and nanotube achieve the positive charge. © 2012 Copyright Taylor and Francis Group, LLC. |
| Anahtar Kelimeler |
| ab initio | Carbon nanotubes (SWNTs) | cations | potential energy |
| 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 | 02-2012 |
| Cilt No | 20 |
| Sayı | 2 |
| Sayfalar | 163 / 169 |
| Doi Numarası | 10.1080/1536383X.2010.533310 |
| Atıf Sayıları | |
| WoS | 23 |
| SCOPUS | 87 |
