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Structural and electronic properties of KY(BH(4))(4): DFT+U study

The structure, composition, and electronic property of mixed-cation borohydrides are of significant importance for understanding and improving their thermodynamic and kinetic activities. Conventional density functional theory (DFT) fails to correctly describe the electronic structure of the system d...

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Detalles Bibliográficos
Autores principales:	Liu, Chuan, Zhang, Ting, Ye, Xiangju, Zhang, Xuemei, Zhang, Shengli
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9087045/ https://www.ncbi.nlm.nih.gov/pubmed/35548636 http://dx.doi.org/10.1039/c8ra06742b

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