Effects of influence of carbon ring-doping on NMR parameters of boron phosphide nanotubes: A DFT study

Abstract

The electronic structure of boron phosphide nanotubes (BPNTs) and influence of carbon ring doping (C-doping) in the horizontal region (model A) and vertical region (model B) of BPNTs is studied by density functional theory (DFT). At first, each form was optimized at B3LYP level of theory using 6-31G∗ bases set. After, the computed chemical shielding (CS) tensors at the sites of 11B and 31P nuclei were converted to isotropic chemical shielding (CSI) and anisotropic chemical shielding (CSA). The calculated results reveal that the CS parameters of B and P nuclei in C-ring doped on vertical region (model B) undergo more significant changes than horizontal region (model A).