Structures, stability and electronic properties of the NH3 adsorbed and embedded NiBm−1Nm (m = 48, 72 and 96) tubular clusters

Abstract

The structures, stability and electronic properties of the Ni-doped boron nitride tubular clusters (NiB_m−1N_m), NH₃ adsorption on the NiB_m−1N_m (NH₃NiB_m−1N_m) and NH₃ embedded into the NiB_m−1N_m (NH₃@NiB_m−1N_m) (m = 48, 72 and 96) clusters have been investigated by using density functional theory. The results reveal that the diameters of the NiB_m−1N_m clusters have almost no effect on the NH₃ adsorption. The diameter of the NiB₄₇N₄₈ clusters is small enough to accommodate the NH₃ molecules, and the appropriate diameter of the NiB₇₁N₇₂ clusters occurs to embed the NH₃ molecules. The NH₃ molecules prefer to adsorb on rather than embed into the NiB_m−1N_m clusters. The charge transfer between the NH₃ molecules and the NiB_m−1N_m clusters is limit, in the range of 0.002–0.221 |e|. The adsorption between the NH₃ molecules and the NiB_m−1N_m clusters is chemical process. In a word, the curvature effects of the Ni-doped boron nitride nanotubes with various diameters on NH₃ adsorption are restrict.