Density functional investigation of the electronic properties of B80 fullerene exposed to regioselective chemisorption of nucleophiles NH3, PH3 and AsH3

DFT calculations at B3LYP/6-31G(d,p) level are applied to investigate the effect of regioselective chemisorption of nucleophiles NH3, PH3 and AsH3 on the electronic properties of B80 fullerene based on computing CS and EFG parameters and natural charges. Three directions of approaching are considered, the frame site, endohedral and exohedral caps. Our results demonstrate CS and EFG tensors are sensitive to the positions of attached sites and that attachment of XH3 to B80 fullerene exerts not only a structural but also an electronic environment deformation to the cage. Natural charge analyses show about 0.4 e transfer from NH3 ligand and about 0.8 e transfer from PH3 and AsH3 ligands to the cage of B80 fullerene. Parallel to NQR parameters and natural charge analyses suggest that electronic density increases on the first neighbor of B1 in NH3–B80 models and increases on B1 and its first neighbors in PH3–B80 and AsH3–B80 models.