A thermodynamic and kinetic study of the formation of C20 compounds encapsulating H, He and Ne atoms
被引:5
作者:
Zhang, RQ
论文数: 0引用数: 0
h-index: 0
机构:
City Univ Hong Kong, Ctr Super Diamond & Adv Films, Hong Kong, Hong Kong, Peoples R ChinaCity Univ Hong Kong, Ctr Super Diamond & Adv Films, Hong Kong, Hong Kong, Peoples R China
Zhang, RQ
[1
]
Ma, WY
论文数: 0引用数: 0
h-index: 0
机构:City Univ Hong Kong, Ctr Super Diamond & Adv Films, Hong Kong, Hong Kong, Peoples R China
Ma, WY
Han, KL
论文数: 0引用数: 0
h-index: 0
机构:City Univ Hong Kong, Ctr Super Diamond & Adv Films, Hong Kong, Hong Kong, Peoples R China
Han, KL
Lee, CS
论文数: 0引用数: 0
h-index: 0
机构:City Univ Hong Kong, Ctr Super Diamond & Adv Films, Hong Kong, Hong Kong, Peoples R China
Lee, CS
机构:
[1] City Univ Hong Kong, Ctr Super Diamond & Adv Films, Hong Kong, Hong Kong, Peoples R China
[2] City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
Binding energies of helium, neon and atomic hydrogen encapsulated inside a C-20 cage were calculated using an ab initio method at the B3LYP/6-31+Gstar level of theory. The standard equilibrium constants for the reactions of noble-gas atoms going into the C-20 molecular cage have also been studied. The transition states for the reactions of C-20 with hydrogen and helium were further obtained with an ab initio method at the B3LYP/6-31+Gstar 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 C-20 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.