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Journal
2010 | 8 | 4 | 913-918
Article title

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

Content
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EN
Abstracts
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. [...]
Publisher

Journal
Year
Volume
8
Issue
4
Pages
913-918
Physical description
Dates
published
1 - 8 - 2010
online
17 - 6 - 2010
Contributors
author
  • Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, Boroujerd, 65761, Iran, ahmaseif@yahoo.com
author
  • Department of Chemistry, Villanova University, Villanova, PA, 19085, USA
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-010-0068-1
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