Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8)

Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB<sub>n</sub>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>–</mo></msubsup></semantics></math></inline-formula>/<inline-formula><math display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi><mo>+</mo></msubsup></semantics></math></inline-formula> (n = 4–8)

This paper reports the computational study of phosphorus-doped boron clusters PB<sub>n</sub>/<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msubsup><mrow><mi mathvariant="normal"...

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Bibliographic Details
Main Authors: Qing-Shan Li, Bingyi Song, Limei Wen, Li-Ming Yang, Eric Ganz
Format: Article
Language:English
Published: MDPI AG 2022-11-01
Series:Condensed Matter
Subjects:
phosphorus-doped boron clusters
hypercoordinate
AdNDP
density functional theory
DFT
ab initio calculations
Online Access:https://www.mdpi.com/2410-3896/7/4/66

Internet

https://www.mdpi.com/2410-3896/7/4/66

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