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2010 | 8 | 4 | 913-918
Tytuł artykułu

A computational NPA and NMR study of Li-capped armchair GaN nanotubes

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The geometrical structure, the nuclear magnetic resonance (NMR) parameters and natural population analysis (NPA) of the H-capped (raw) and Li-capped armchair single-walled gallium nitride nanotubes (GaNNTs) are computed and reported for the first time. Our results show that the variation of isotropic chemical shielding (ICS) parameters at the sites of 15N and 71Ga along the length of both models-raw and Li-capped- are reversed. The calculations were carried out with B3LYP-DFT method and 6–31G (d) standard basis sets using the Gaussian 03 suite of programs. [...]
Wydawca

Czasopismo
Rocznik
Tom
8
Numer
4
Strony
913-918
Opis fizyczny
Daty
wydano
2010-08-01
online
2010-06-17
Twórcy
autor
  • Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, Boroujerd, 65761, Iran, ahmaseif@yahoo.com
autor
  • Department of Chemistry, Villanova University, Villanova, PA, 19085, USA
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0068-1
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