Theoretical study for (BN)10 isomers and (BN)nC20 − 2n ring structures

Fourteen structures of (BN)10 are optimized at DFT/B3LYP/6-31G* theoretical level and their properties are studied. The calculated results show that the stability of (BN)10 is relevant to both the conformation and the number of B-B and N-N bonds. The gaps between HOMO and LUMO demonstrate that (BN)10 material trends to semiconductor molecule with good stability. In addition, a series of ring structures containing boron, nitrogen and carbon atoms are investigated. The results indicate that the delocalized character of the ring is not only affected by the number of (BN) units, but also influenced by their locations.