Density functional theory calculations on the ammonia interaction with B_mN_m (m = 47, 71, and 95) tubular clusters

Diameters and structural defects are the important factors that constrain the adsorption characteristics of boron nitride nanotubes. The structures, stabilities, and electronic properties of the NH₃B_mN_m and NH₃@B_mN_m (m = 47, 71, and 95) clusters have been investigated using density functional theory. The results indicate that the H atoms of NH₃ prefer to approaching the N atoms at the deficient edges of the B_mN_m clusters. The NH₃ embedded in B₇₁N₇₁ clusters belongs to chemisorption. The NH₃@B₄₇N₄₇ clusters exhibit the lowest recovery time (2.822 × 10⁻¹⁵ s), while the NH₃@B₇₁N₇₁ clusters exhibit the highest recovery time (9.891 × 10⁻³ s). The diameters of the NH₃B_mN_m clusters exhibit a limited effect on the charge transfer of the NH₃ molecules while those of the NH₃@B_mN_m clusters display an obvious effect on the charge transfer of the NH₃ molecules.