Abstract
The structure and stability of B4, B4+ and B4− clusters have been investigated at the B3LYP/6-311+G*, MP2/6-311+G* and QCISD/6-311G* levels of theory. Four B4, six B4+ and six B4− isomers are identified. Of these 16 species, 11 have not been reported previously. The rhombic structures 1 and 1+ are found to be the most stable on the neutral and cationic surfaces, respectively, in agreement with the results reported previously. The most stable B4− isomer has an arrangement of atoms similar to the neutral 1 and cation 1+. Natural bond orbital (NBO) analysis and MOs calculations suggest that there are multicentered σ centripetal bonds in the structures 1, 1+ and 1−. The calculated nucleus-independent chemical shifts (NICS) of the structures 1, 1+ and 1− are all negative values, which indicates their aromatic characters. The high degree of aromaticity and the multicentered σ centripetal bond are responsible for the stability of the lowest-energy B4, B4+ and B4− isomers.
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