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The DFT calculations were performed using Becke’s three-parameter exchange functional (B3) with Lee–Young–Parr (LYP) correlation functional 52-55. B3LYP correctly reproduces the thermochemistry of many compounds including TM atoms 57–59. We consider the finite cluster (8,0) zigzag BNNT with the length of 12 Å including totally 40 boron, 40 nitrogen as the studied systems. Full geometry optimizations were carried out for Ni-BNNT, 4H2-Ni-BNNT -? = 0, 15, 30 and 45 complexes by using the larger B3LYP/6?31g (d, p) level of theory. In addition, NBO analysis implemented in Gaussian 09 program 51 was applied through a series of intermolecular interactions under the above system to evaluate the natural bond orbital (NBO) charges. The optimal geometries were visualized by using the corresponding Gauss View 5.0 software. The density of states (DOS) and Fermi levels were calculated by using Gauss Sum 2.2.5 which is a post-processing of Gaussian 09 code 61.

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