Fluxional Bonds in Planar B 19 − , Tubular Ta@B 20 − , and Cage‐Like B 39

• Published in: Journal of computational chemistry Vol. 40; no. 9; pp. 966 - 970
• Main Authors: Yan, Miao, Li, Hai‐Ru, Zhao, Xiao‐Yun, Lu, Xiao‐Qin, Mu, Yue‐Wen, Lu, Hai‐Gang, Li, Si‐Dian
• Format: Journal Article
• Language: English
• Published: United States 05.04.2019
• Subjects: structures; bonding patterns; first-principles theory; fluxional bonds; AdNDP

Based on detailed bonding analyses on the fluxional behaviors of planar B 19 − , tubular Ta@B 20 − , and cage‐like B 39 − , we propose the concept of fluxional bonds in boron nanoclusters as an extension of the classical localized bonds and delocalized bonds in chemistry. © 2018 Wiley Periodicals, I...