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

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...

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Published inJournal 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
LanguageEnglish
Published United States 05.04.2019
Subjects
structures
bonding patterns
first-principles theory
fluxional bonds
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Summary: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, Inc.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.25728