Electronic Properties and CO(2)-Selective Adsorption of (NiB)(n) (n = 1~10) Clusters: A Density Functional Theory Study

In this study, we investigated the electronic properties and selective adsorption for CO(2) of nickel boride clusters (NiB)(n), (n = 1~10) using the first principles method. We optimized the structures of the clusters and analyzed their stability based on binding energy per atom. It was observed tha...

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Detalles Bibliográficos
Autores principales: Hou, Meiling, Zhou, Xing, Fu, Chao, Nie, Tingting, Meng, Yu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10386590/
https://www.ncbi.nlm.nih.gov/pubmed/37513257
http://dx.doi.org/10.3390/molecules28145386

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10386590/
https://www.ncbi.nlm.nih.gov/pubmed/37513257
http://dx.doi.org/10.3390/molecules28145386

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