Author/Authors :
Xu، نويسنده , , Shu-hong and Zhang، نويسنده , , Ming-Yu and Zhao، نويسنده , , Yuanyuan and Chen، نويسنده , , Bao-Guo and Zhang، نويسنده , , Jian and Sun، نويسنده , , Chia-Chung، نويسنده ,
Abstract :
Annular structures of (BN)x (2 ⩽ x ⩽ 19) clusters are optimized at DFT/B3LYP/6-31G∗ theoretical level. NICS, NBO and MOs are calculated to investigate stability and property. The analyzed results show that (BN)x clusters have different bonding characters with the corresponding C2x molecules. And annular (BN)x clusters also have delocalized bonding although they are nonaromatic estimated with NICS values. (BN)2 has aromaticity for it has different conformation which makes it have special bonding character.
