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Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH(3), PH(3) and NH(3) gases

A magnesium-decorated graphene quantum dot (C(24)H(12)-Mg) surface has been examined theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++G(2p,2d) level of theory to determine its sensing capability toward XH(3) gases, where X = As, N and P, in four different phases:...

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Detalles Bibliográficos
Autores principales:	Agwamba, Ernest C., Louis, Hitler, Olagoke, Praise O., Gber, Terkumbur E., Okon, Gideon A., Fidelis, Chidera F., Adeyinka, Adedapo S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2023
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10155676/ https://www.ncbi.nlm.nih.gov/pubmed/37152564 http://dx.doi.org/10.1039/d3ra01279d

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