NMR and NQR parameters of the SiC-doped on the (4,4) armchair single-walled BPNT: a computational study

Abstract

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 (CS(I)) and anisotropic (CS(A)) chemical shielding parameters for the sites of various (13)C, (29)Si, (11)B, and (31)P atoms and quadrupole coupling constant (C ( Q )), and asymmetry parameter (η ( Q )) at the sites of various (11)B nuclei were calculated in pristine and SiC- doped (4,4) armchair boron phosphide nanotubes models. The calculations indicated that doping of (11)B and (31)P 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 Si(P)C(B) 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 (Si(P)C(B)) model is a more reactive material than the pristine and the Fig. 1a (Si(B)C(p)) models of the (4,4) armchair BPNTs.

Ge-doped (4,4) armchair single-walled boron phosphide nanotube as a semiconductor: a computational study

“…Many investigations have been undertaken to investigate non-carbon-based nanotubes, which exhibit electronic properties independent of these properties. Among them, use of group III and V elements, which are the neighbors of C in the Periodic Table, makes boron nitride (BN) [7], aluminum nitride (AlN) [8], gallium nitride (GaN) [9], indium nitride (InN) [10], boron phosphide (BP) [11], aluminum phosphide (AlP) [12], gallium phosphide (GaP) [13], and indium phosphide (InP) [14] nanotubes an interesting subject of many studies. These nanotubes are inorganic analogs of carbon nanotubes (CNTs) and have good physical properties for a broad variety of applications; these nanotubes are always semiconductors [15].…”

“…Also, such nanotubes are being considered as more appropriate materials than CNTs for applications in specific electronic and mechanical devices. However, the properties of nitride compounds have been studied more often than properties of phosphide compounds [7][8][9][10][11][12][13][14][15][16], making it necessary to further study the electronic properties of boron phosphide nanotubes (BPNTs). Nuclear magnetic resonance (NMR) spectroscopy is one of the best techniques to study the electronic structure properties of materials [17,18].…”

Theoretical Study of Thiazole Adsorption on the (6,0) zigzag Single-Walled Boron Nitride Nanotube

“…36 To overcome this problem, BSSE has been estimated for the calculated structures by B3LYP in gas phase. This method was used to calculated, the binding energy (BE) of the thiazole-attached (6,0)BNNT model was calculated as follows: 28,29 Moreover, in a previous study, it has been found that the NMR parameters calculated at the B3LYP and B3PW91 levels are in good agreement. 28 Therefore, all of the calculations were done at the B3LYP level.…”

“…This method was used to calculated, the binding energy (BE) of the thiazole-attached (6,0)BNNT model was calculated as follows: 28,29 Moreover, in a previous study, it has been found that the NMR parameters calculated at the B3LYP and B3PW91 levels are in good agreement. 28 Therefore, all of the calculations were done at the B3LYP level. The calculated CS tensors in the principal axis system (PAS) with the order of σ 33 > σ 22 > σ 11 37 were converted to measurable NMR parameters, i.e., the isotropic CS (CS I ) and anisotropic CS (CS A ) parameters, using Eqs.…”

“…28,29 In previous cases, observed the efficiency of NMR and NQR parameters for the investigation of electronic properties of nanotubes.…”