DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg(n) (n = 2–12) Clusters

[Image: see text] Gas-phase NbMg(n) (n = 2–12) clusters were fully searched by CALYPSO software, and then the low-energy isomers were further optimized and calculated under DFT. It is shown that the three lowest energy isomers of NbMg(n) (n = 3–12) at each size are grown from two seed structures, i....

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Detalles Bibliográficos
Autores principales: Gao, Xiao-Feng, Liu, Guang-Hui, Hu, Xian-Kai, Chen, Lan-Li, Zhu, Ben-Chao, Zheng, Ding-Shan, Liao, Yan-Hua
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10633863/
https://www.ncbi.nlm.nih.gov/pubmed/37970033
http://dx.doi.org/10.1021/acsomega.3c05113

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10633863/
https://www.ncbi.nlm.nih.gov/pubmed/37970033
http://dx.doi.org/10.1021/acsomega.3c05113

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