Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB_n/<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_n/<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msubsup><mrow><mi mathvariant="normal">P</mi><mi mathvariant="normal">B</mi></mrow><mi mathvariant="normal">n</mi...

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Bibliografische Detailangaben

Hauptverfasser:	Qing-Shan Li, Bingyi Song, Limei Wen, Li-Ming Yang, Eric Ganz
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	MDPI AG 2022-11-01
Schriftenreihe:	Condensed Matter
Schlagworte:	phosphorus-doped boron clusters hypercoordinate AdNDP density functional theory DFT ab initio calculations
Online-Zugang:	https://www.mdpi.com/2410-3896/7/4/66
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