Charge Density Discrepancy Between NBO and QTAIM in Single-wall Armchair Carbon Nanotubes
Yazarlar (2)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
J. Najafpour
Islamic Azad University, İran
Islamic Azad University, 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 | 04-2014 |
| Cilt / Sayı / Sayfa | 22 / 6 / 575–594 | DOI | 10.1080/1536383X.2012.702161 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84896768083&partnerID=MN8TOARS | ||
| Özet |
| The relationship between the natural electron charge density in NBO (Natural Bond Orbital) and the electron charge density in QTAIM (Quantum Theory of Atoms in Molecules) of armchair single-walled carbon nanotubes (SWCNTs) with 13C chemical shift are studied at B3LYP/6-31G and B3LYP/6-311+G(d) computational levels. It is shown that increasing the positive electron charge density in NBO is accompanied with increase of the 13C chemical shift. In vice versa the increasing of positive electron charge density in QTAIM is accompanied with decrease of the 13C chemical shift. However there is no relationship between chemical shift and NBO charge with variation of 6-311+G(d) basis set instead 6-31G basis set. © 2014 Copyright Taylor & Francis Group, LLC. |
| Anahtar Kelimeler |
| carbon nanotube | charge density | chemical shift | DFT | NBO | QTAIM |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 39 |
| Scopus | 87 |