Characteristics of the ring and linear structures of the boron cluster B36 and its doped clusters were investigated with DFT/B3LYP/6-31G. The results illustrate that the ring B3 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 B36 cluster upholds the configuration rule of pure ring and linear molecules. However, the N-doped B36N cluster exhibits obvious distortion compared with the B36 molecule. The impurity N changes the structure of the energy band of the B36 cluster. The wavelength of absorption spectra and electronic circular dichroism of the N-doped B36N cluster shifts to a longer wavelength compared with that of the B36 cluster.
Keywords: B36 cluster; Configuration; Spectra.