Hydrogen Adsorption and Penetration of Cx (x=58-62) Fullerenes with Defects
作者： Xin Yue , Jijun Zhao , Jieshan Qiu
DOI: 10.1007/978-3-540-72586-2_40
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摘要: Density functional theory calculations were performed to investigate the endohedral and exohedral adsorption of a H 2 molecule on classical nonclassical fullerenes C x (x=58, 59, 60, 62) with seven-, eight-, nine-membered rings. The amplitude energies are within 0.03eV molecule-fullerene interaction belongs van der Waals type. Penetration through different fullerene cages was discussed corresponding energy barriers obtained. We find that existence large holes reduces penetration barrier from 12.6 eV for six-membered ring perfect 60 cage about 8eV seven-membered rings 5eV eight-membered
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