Non Bonded Interaction of B<sub>16</sub>N<sub>16</sub> Nano Ring with Copper Cations in Point of Crystal Fields

MONAJJEMI, Majıd; Hosseini, M. Seyed

doi:10.1166/jctn.2013.3233

Non Bonded Interaction of B₁₆N₁₆ Nano Ring with Copper Cations in Point of Crystal Fields

Yazarlar (2)

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran

M. Seyed Hosseini 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	10-2013
Cilt / Sayı / Sayfa	10 / 10 / 2473–2477	DOI	10.1166/jctn.2013.3233
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-84886915927&partnerID=MN8TOARS

Özet

After calculating the total energy and band gap energy in the nanotubes B16N16-X (X = Cu, Cu⁺, Cu⁺⁺), changes of band gap energy in terms of total energy and dipole moment is investigated. Also, to investigate the electromagnetic interaction of molecules inside the nanotubes, we studied the nuclear magnetic resonance properties (NMR) and shielding parameters between nanotubes. We studied orbital splitting and Jahn-Teller distortions in nanotube field for d-orbitals of Cu⁺⁺ cation. Copyright © 2013 American Scientific Publishers.

Anahtar Kelimeler

B16N16 | Crystal field theory | HOMO | LUMO | NMR

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	41
Scopus	83

Non Bonded Interaction of B₁₆N₁₆ Nano Ring with Copper Cations in Point of Crystal Fields

Dergi Adı	Journal of Computational and Theoretical Nanoscience
Yayıncı	American Scientific Publishers
Açık Erişim	Hayır
ISSN	1546-1955
E-ISSN	1546-1963
CiteScore	1,4
SJR	0,172
SNIP	0,567

Non Bonded Interaction of B16N16 Nano Ring with Copper Cations in Point of Crystal Fields

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Non Bonded Interaction of B₁₆N₁₆ Nano Ring with Copper Cations in Point of Crystal Fields