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论文类型： 会议论文

发表时间： 2007-05-27

收录刊物： EI、CPCI-S

卷号： 4488

期号： PART 2

页面范围： 280-+

摘要： Density functional theory calculations were performed to investigate the endohedral and exohedral adsorption of a H-2 molecule on the classical and nonclassical fullerenes C-X (x=58, 59, 60, 62) with seven-, eight-, and nine-membered rings. The amplitude of adsorption energies are within 0.03eV and the molecule-fullerene interaction belongs to van der Waals type. Penetration of a H2 molecule through different fullerene cages was discussed and the corresponding energy barriers were obtained. We find that the existence of large holes reduces the penetration barrier from 12.6 eV for six-membered ring on perfect C-60 cage to about 8eV for seven-membered rings and to about 5eV for eight-membered rings.