The Magnetizability and Chemical Shift Relationship in Carbon Nanotubes with PNP or NPN Junction
Yazarlar (3)
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
Makale Türü Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı Journal of Computational and Theoretical Nanoscience
Dergi ISSN 1546-1955 Wos Dergi Scopus Dergi
Makale Dili İngilizce Basım Tarihi 09-2014
Cilt / Sayı / Sayfa 11 / 9 / 2005–2016 DOI 10.1166/jctn.2014.3600
Makale Linki http://www.scopus.com/inward/record.url?eid=2-s2.0-84903441892&partnerID=MN8TOARS
Özet
Total-atomic magnetizability obtained from Quantum theory of Atoms in Molecules (QTAIM) prepares viewpoint to the electronic current density summation in atomic basin and between adjacent atomic basins. The authors present a theoretical investigation of the relationship between the magnetizabilities and the 13C NMR chemical shifts for (3, 3)4 armchair, (4, 3) chiral and (6, 0)3 zigzag carbon nanotubes with dangling bonds. These structures are doped with B (boron) and N (nitrogen) at the end of the tube to form a bridge of the PNP or NPN junction. The value of atomic charges, the magnetizability, the 13C NMR chemical shifts are obtained at the RHF and B3LYP method in conjunction with 3-21G and 6-31G basis sets. It is demonstrated that total-atomic magnetizability has a relatively linear relationship with 13C chemical shift in (4, 3) chiral and (6, 0) 3 zigzag carbon nanotubes and their connected forms to the PNP junction or NPN junction, so the regression coefficients are more than 0.9 in the chiral and zigzag carbon nanotube models. But there is no such perfectly linear relationship in (3, 3)4 armchair carbon nanotube and their connected forms to the PNP junction or NPN junction. Of course in all of models, the 13C chemical shift increases in carbon nanotubes and their connected forms to PNP or NPN junction, when the total-atomic magnetizability is increasing.Copyright © 2014 American Scientific Publishers Copyright © 2014 American Scientific Publishers.
Anahtar Kelimeler
Ab Initio | Carbon Nanotube | Chemical Shift | DFT | Magnetizability | PNP or NPN Junction | QTAIM
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 3
Scopus 6
The Magnetizability and Chemical Shift Relationship in Carbon Nanotubes with PNP or NPN Junction

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  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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