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Prediction of unexpected B(n)P(n) structures: promising materials for non-linear optical devices and photocatalytic activities
In the present work, a modern method of crystal structure prediction, namely USPEX conjugated with density functional theory (DFT) calculations, was used to predict the new stable structures of B(n)P(n) (n = 12, 24) clusters. Since B(12)N(12) and B(24)N(24) fullerenes have been synthesized experimen...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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RSC
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9417267/ https://www.ncbi.nlm.nih.gov/pubmed/36134180 http://dx.doi.org/10.1039/d0na01040e |