Carbon-Doped (6,0) Single-Walled Boron-Phosphide Nanotubes: A DFT Investigation of Electronic Structure, Surface Electrostatic Potential and QTAIM Analysis

The geometries and electronic structure properties of pristine and carbon-doped (6,0) boron-phosphide nanotubes (BPNTs) were studied by density functional theory. In order to characterize and provide valuable information of the origin of noncovalent interactions, electrostatic potentials were computed on the surface of the BPNTs. It is found that the inner surfaces are generally less negative than the corresponding outer ones, while both positive and negative potentials are changed by carbon-doping. The potentials on the surfaces of the considered BPNTs are relatively weak and fairly bland. Based on quantum theory of atoms in molecules analysis, the charge density accumulation for the zigzag B-P bonds is slightly smaller than those of axial ones.