(3,3)4 Armchair Carbon Nanotube in Connection with PNP and NPN Junctions: Ab Initio and DFT-Based Studies
Yazarlar (3)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
J. Najafpour
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom 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 | 01-2013 |
| Cilt / Sayı / Sayfa | 21 / 3 / 213–232 | DOI | 10.1080/1536383X.2011.597010 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84867210577&partnerID=MN8TOARS | ||
| Özet |
| Possible ways for manipulating carbon nanotubes (CNTs) with PNP and NPN junctions are studied using Restricted Hartree-Fock and density functional theory. Electronic structure calculations with structure optimizations have been performed for the (3,3)4 armchair single-walled carbon nanotube (SWCNT) complexed with BNNB group (PNP junction) and NBBN group (NPN junction). In this study it is an investigation presented on effects of those junctions on SWCNTs that is on its electronic structure: 1) There are four types of carbon atoms (3,3)4 armchair SWCNT, and 2) NMR parameters and electronic configuration have been distributed when PNP and NPN junctions are connected to the SWCNT. Copyright © Taylor & Francis Group, LLC. |
| Anahtar Kelimeler |
| DFT | NMR | NPN | PNP | SWCNT |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 33 |
| Scopus | 85 |