Structural Evolution and Chemical Bonding of Di-Niobium Boride Clusters Nb2Bx-/0 (x = 1-6): Hexagonal Bipyramid Nb2B6−/0 Species

Theoretical calculations are performed to probe the geometric and electronic properties of di-niobium boride clusters, Nb2Bx−/0 (x = 1-6). Generalized Koopmans' theorem is utilized to predict vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES). Density functional theory (DFT) calculations are carried out at the BP86 level to hunt for the most stable structures of the above-mentioned species. The fascinated structural evolution is observed in Nb2Bx- (x = 1-6) clusters, which shows the equatorial boron chain extends around the Nb-Nb dimer with x increasing and an enclosed planar B6 ring emerges in Nb2B6− species. Moreover, the neutral species Nb2Bx (x = 1-6) shares the similar structural evolution with the anionic species. The B6 molecular ring in bipyramid Nb2B6−/0 species is a promising building block, which may be expected to provide significant insights into the design of novel borometallic complexes.

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