Encapsulation of Hydrogen Molecules in C50 Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H2@C50 and 2H2@C50 Complexes.
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ABSTRACT: 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 H2 molecules that can be encapsulated inside a C50 cage. It is demonstrated that the 2H2@C50 complex is thermodynamically unstable based on its positive complexation energy. Some discrepancies, however, were found with respect to the stability of the H2@C50 complex. Indeed, SVWN5, PBEPBE, MP2, B2PLYP, and B2PLYPD calculations confirmed that the H2@C50 complex is thermodynamically stable, while HF, BP86, B3LYP, BHandHLYP, LC-wPBE, CAM-B3LYP, and wB97XD showed that this complex is thermodynamically unstable. Nevertheless, examination
SUBMITTER: Zeinalinezhad A
PROVIDER: S-EPMC7288600 | biostudies-literature | 2020 Jun
REPOSITORIES: biostudies-literature
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