Fluxional Bonds in Planar B19 - , Tubular Ta@B20 - , and Cage-Like B39.

Yan, Miao; Li, Hai-Ru; Zhao, Xiao-Yun; Lu, Xiao-Qin; Mu, Yue-Wen; Lu, Hai-Gang; Li, Si-Dian

Fluxional Bonds in Planar B₁₉ ^- , Tubular Ta@B₂₀ ^- , and Cage-Like B₃₉.

Yan, Miao; Li, Hai-Ru; Zhao, Xiao-Yun; Lu, Xiao-Qin; Mu, Yue-Wen; Lu, Hai-Gang; Li, Si-Dian.

Afiliação

Yan M; Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Li HR; Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Zhao XY; Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Lu XQ; Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Mu YW; Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Lu HG; Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.
Li SD; Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China.

J Comput Chem ; 40(9): 966-970, 2019 Apr 05.

Article em En | MEDLINE | ID: mdl-30341943

ABSTRACT

ABSTRACT

Based on detailed bonding analyses on the fluxional behaviors of planar B19 - , tubular Ta@B20 - , and cage-like B39 - , 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.

Palavras-chave

AdNDP; bonding patterns; first-principles theory; fluxional bonds; structures

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Ano de publicação: 2019 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Ano de publicação: 2019 Tipo de documento: Article