A thermodynamic and kinetic study of the formation of C20 compounds encapsulating H, He and Ne atoms

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)278-283
Journal / PublicationTheoretical Chemistry Accounts
Issue number5
Publication statusPublished - 1 Jun 2003


Binding energies of helium, neon and atomic hydrogen encapsulated inside a C20 cage were calculated using an ab initio method at the B3LYP/6-31 + G* level of theory. The standard equilibrium constants for the reactions of noble-gas atoms going into the C20 molecular cage have also been studied. The transition states for the reactions of C20 with hydrogen and helium were further obtained with an ab initio method at the B3LYP/6-31 + G* level and the rate constants were estimated by using conventional transition-state theory. It was found that the hydrogen and helium atoms are extremely difficult to put into the C20 cage. Once inside the cage, a helium atom can hardly get out, while a hydrogen atom can easily escape from the cage. The results are expected to enrich fullerene science and be helpful for fullerene applications such as storage.

Research Area(s)

  • C20, Encapsulated compound, Kinetics, Thermodynamics, Transition-state theory