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Theoretical Investigation on Molecular Structure and Electronic Properties of B(x)Li(y) Cluster for Lithium-Ion Batteries with Quantum ESPRESSO Program
In this study, molecular structure and electronic properties of eleven B(x)Li(y) (x = 1–3, y = 1–3) clusters are examined using the Perdew, Burke and Ernezerhof (PBE) method in the Quantum ESPRESSO program. Three main groups, consisting of two atoms, three atoms and four atoms, are selected as the s...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7397240/ https://www.ncbi.nlm.nih.gov/pubmed/32709031 http://dx.doi.org/10.3390/molecules25143266 |