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Gallium and Arsenic doped on (4, 4) armchair and (8, 0) zigzag models of Boron phosphide nanotubes: NMR study

Author(s): Mahdi Rezaei Sameti

Journal: Physical Chemistry Research
ISSN 2322-5521

Volume: 1;
Issue: 1;
Start page: 90;
Date: 2013;
Original page

Keywords: Key word: BPNTs | NMR parameters | DFT method | GaAs-doped

The structural and electrostatic properties of the single-walled two representative (8, 0) zigzag and (4, 4) armchair models of pristine and GaAs-doped on boron phosphide nanotubes (BPNTs) was investigated by calculating the nuclear magnetic resonance tensors and with performing the density function theory. The geometrical structures of all representative pristine and GaAs-doped models of BPNTs have been allowed to relax by optimization and then the isotropic and anisotropic chemical shielding (CS) parameters (CSI and CSA) of 11B and 31P have been calculated. The results reveal that with doping gallium and arsenic atoms in spite of boron and phosphorus atoms, the geometrical structure, the band gape energy between Homo and Lumo orbital and NMR parameters of the boron and phosphorus sites changed. The comparisons of results reveal that the variation NMR parameters and band gape energy of zigzag model are more than armchair model. The NMR properties of boron atoms only detect slight changes but those of phosphorous atoms are more notable.
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