Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes
Although isolated experimentally, the molecular structures of metal-containing boron nitride cages are still unknown. Here the authors show via DFT calculations that externally bound complexes of boron nitride fullerenes doped with a single titanium atom are strikingly more stable than the endohedra...
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| Autores principales: | , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2019
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/6e39f13054a84e14a5dd4554b7c81b03 |
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| Sumario: | Although isolated experimentally, the molecular structures of metal-containing boron nitride cages are still unknown. Here the authors show via DFT calculations that externally bound complexes of boron nitride fullerenes doped with a single titanium atom are strikingly more stable than the endohedral ones. |
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