Configurations and characteristics of boron and B clusters.

Characteristics of the ring and linear structures of the boron cluster B and its doped clusters were investigated with DFT/B3LYP/6-31G. The results illustrate that the ring B structure is the most stable configuration compared with other rings. Odd and even linear structures have different bonding; there is one different bond in the center of even linear structures, while the remaining bonds have left and right symmetry. The B cluster upholds the configuration rule of pure ring and linear molecules. However, the N-doped BN cluster exhibits obvious distortion compared with the B molecule. The impurity N changes the structure of the energy band of the B cluster. The wavelength of absorption spectra and electronic circular dichroism of the N-doped BN cluster shifts to a longer wavelength compared with that of the B cluster.