Chemisorption of hydrogen molecules on carbon nanotubes: charging effect from first-principles calculations.


We report a systematic investigation of the charging effect on hydrogen molecule chemisorption on (3, 3), (5, 5), (5, 0), and (8, 0) carbon nanotubes by first-principles calculations. The influence of injected charge on the chemisorption energy barriers is found to be sensitive to the nanotube diameter and chirality. The calculated results also indicate… (More)
DOI: 10.1088/0957-4484/19/7/075707


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