Pure and carbon-doped boron phosphide (6,0) zigzag nanotube: A computational NMR study

Abstract

Calculations were performed for investigation of the properties of the electronic structure of Carbon- Doped Boron Phosphide Nanotube (CDBPNT). Pristine and three models of C-doped structures of (6,0) zigzag BPNT were studied at density functional theory (DFT) in combination with 6-311G* basis set using Gaussian package of program. The calculated parameters reveal that various 11B and 31P nuclei are divided into some layers with equivalent electrostatic properties. The electronic structure properties are highly influenced by replacement of 11B and 31P atoms by 12C atoms in pristine model. Furthermore, the HOMO−LUMO gap energy for suggested doped models (I), (II) and (III) were lower than pure BPNT pristine systems. The dipole moment values of models (II) and (III) were decreased to 1.788 and 1.789, respectively while the dipole moments of model (I) were enhanced to 4.373, in compare to pure pristine one (2.586). The magnitude of changes in Chemical Shielding (CS) tensor parameters revealed that the electron density at the site of 31P was higher than that at the site of 11B due to carbon doping.