TM(4)B(18)(0/−) (TM = Hf, Ta, W, Re, Os): new structure construction with TM doped B wheel units

We report the global search for the lowest energy structures of the transition metal (TM) doped B clusters, TM(4)B(18)(0/−) (TM = Hf, Ta, W, Re, Os) and their electronic properties. A combination of the comprehensive genetic algorithm (CGA) method with density functional theory (DFT) calculations sh...

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Detalles Bibliográficos
Autores principales: Wang, Zhen, Du, Qiuying, Park, Sung Jin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033464/
https://www.ncbi.nlm.nih.gov/pubmed/35480935
http://dx.doi.org/10.1039/d1ra02525b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033464/
https://www.ncbi.nlm.nih.gov/pubmed/35480935
http://dx.doi.org/10.1039/d1ra02525b

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