Structure and stability of B4, B4+ and B4− clusters
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