Abstract
We carry out first-principles calculations of the atomic hydrogen adsorption on capped armchair edge (5,5) carbon nanotubes (CNT) by using density functional theory calculations based on the spin polarized generalized gradient approximation. Based on the calculated binding energies of the hydrogen atoms, we find that the cap region is easily hydrogenated compared with the tube region. Odd numbers of hydrogen atoms induce the magnetic moment of 1 µB, whereas the even numbers of hydrogen atoms lead to nonmagnetism. Based on the energetics, we expect that the hydrogenation process is as follows: when the hydrogen atoms are adsorbed one by one, the zigzag line arrangement of the cap region is first formed, then two zigzag lines are expected to be extended to the tube region.
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