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

• Authors: Ahmad Seif , Temer Ahmadi
• Languages of publication: 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. [...]

Keywords

EN

Density functional theory; Gallium nitride nanotube; Nuclear magnetic resonance; Li-capped

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2010
• Volume: 8
• Issue: 4
• Pages: 913-918

Dates

published

1 - 8 - 2010

online

17 - 6 - 2010

Contributors

author

Ahmad Seif

• Nanoscience Computation Lab, Islamic Azad University, Boroujerd Branch, Boroujerd, 65761, Iran

author

Temer Ahmadi

• Department of Chemistry, Villanova University, Villanova, PA, 19085, USA

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Identifiers

DOI

10.2478/s11532-010-0068-1