Double-Hybrid Density Functional Theory Investigation of MgScH<i><sub>n</sub></i> and MgTiH<i><sub>n</sub></i> Clusters (<i>n</i> ≤ 18)
Transition metal-doped magnesium hydride solids are leading candidates as hydrogen storage materials. Here, a double-hybrid density functional theory method is used for the first time to explore the ground state geometries and electronic properties of small MgScH<i><sub>n</sub></i> and MgTiH<i><sub>...
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI AG
2026-06-01
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| Colecção: | Hydrogen |
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| Acesso em linha: | https://www.mdpi.com/2673-4141/7/2/77 |
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