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Encapsulation of Hydrogen Molecules in C(50) Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H(2)@C(50) and 2H(2)@C(50) Complexes
[Image: see text] Various DFT functionals, including those containing long-range interactions and dispersion, together with HF and MP2 theoretical methods, were used to identify the number of H(2) molecules that can be encapsulated inside a C(50) cage. It is demonstrated that the 2H(2)@C(50) complex...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7288600/ https://www.ncbi.nlm.nih.gov/pubmed/32548469 http://dx.doi.org/10.1021/acsomega.0c00601 |