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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| 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 |