Abstract
Density functional theory calculations were performed to investigate the endohedral and exohedral adsorption of a H2 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 C60 cage to about 8eV for seven-membered rings and to about 5eV for eight-membered rings.
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Keywords
- Adsorption Energy
- Generalize Gradient Approximation
- Hydrogen Adsorption
- Nuclear Magnetic Resonance Spectroscopy
- Large Hole
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Yue, X., Zhao, J., Qiu, J. (2007). Hydrogen Adsorption and Penetration of Cx (x=58-62) Fullerenes with Defects. In: Shi, Y., van Albada, G.D., Dongarra, J., Sloot, P.M.A. (eds) Computational Science – ICCS 2007. ICCS 2007. Lecture Notes in Computer Science, vol 4488. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-72586-2_40
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DOI: https://doi.org/10.1007/978-3-540-72586-2_40
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