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

被引:5
作者
Zhang, RQ [1 ]
Ma, WY
Han, KL
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
关键词
C-20; encapsulated compound; transition-state theory; thermodynamics; kinetics;
D O I
10.1007/s00214-003-0438-2
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
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页码:278 / 283
页数:6
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