The Chemical Electronic Properties of PNP Molecular Transistor Based on (4,3) Chiral Carbon Nanotube
Yazarlar (4)
Jamshid Najafpour Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Hossein Aghaie Islamic Azad University, Science And Research Branch, İran
Karim Zare 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 | 01-2015 |
| Cilt / Sayı / Sayfa | 23 / 3 / 218–232 | DOI | 10.1080/1536383X.2013.771174 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84961306192&partnerID=MN8TOARS | ||
| Özet |
| The relationship between the Mulliken atomic charges and the natural atomic charge by Natural Bond Orbital (NBO) of (4,3) chiral single-walled carbon nanotubes (SWCNTs) and their PNP molecular transistors in three different paths from head to tail of them are studied at RHF and B3LYP methods combined with 3-21G and 6-31G basis sets. The effect of substitution of boron-nitrogen-boron atoms, respectively, in the head, middle and tail of a nanotube that behaves as a PNP molecular transistor on the electronic properties of nanotubes was meticulously probed. In addition, the effect of electropositive and electronegative groups on the boron atoms in the head and tail of the PNP nanotube transistor and the nitrogen-protonated form of the nanotube are studied in detail. |
| Anahtar Kelimeler |
| ab initio | carbon nanotube | chiral nanotube | DFT | Mulliken charge | NBO analysis | PNP transistor |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 5 |