NMR and NQR parameters of the SiC-doped on the (4,4) armchair single-walled BPNT: a computational study
The structural properties, NMR and NQR parameters in the pristine and silicon carbide (SiC) doped boron phosphide nanotubes (BPNTs) were calculated using DFT methods (BLYP, B3LYP/6-31G*) in order to evaluate the influence of SiC-doped on the (4,4) armchair BPNTs. Nuclear magnetic resonance (NMR) parameters including isotropic (CSI) and anisotropic (CSA) chemical shielding parameters for the sites of various C-13, Si-29, B-11, and P-31 atoms and quadrupole coupling constant (C-Q), and asymmetry parameter (eta(Q)) at the sites of various B-11 nuclei were calculated in pristine and SiC- doped (4,4) armchair boron phosphide nanotubes models. The calculations indicated that doping of B-11 and P-31 atoms by C and Si atoms had a more significant influence on the calculated NMR and NQR parameters than did doping of the B and P atoms by Si and C atoms. In comparison with the pristine model, the SiC-doping in SiPCB model of the (4,4) armchair BPNTs reduces the energy gaps of the nanotubes and increases their electrical conductance. The NMR results showed that the B and P atoms which are directly bonded to the C atoms in the SiC-doped BPNTs have significant changes in the NMR parameters with respect to the B and P atoms which are directly bonded to the Si atoms in the SiC-doped BPNTs. The NQR results showed that in BPNTs, the B atoms at the edges of nanotubes play dominant roles in determining the electronic behaviors of BPNTs. Also, the NMR and NQR results detect that the Fig. 1b (SiPCB) model is a more reactive material than the pristine and the Fig. 1a (SiBCp) models of the (4,4) armchair BPNTs.
nmr nqr silicon carbide boron phosphide nanotubes