Abstract
Atomic hydrogen interactions with single-walled carbon nanotubes (SWNT) was analyzed by density functional theory (DFT). It was found that a strong SWNT deformation and weakening of the nearest C-C bonds was due to the full geometry relaxation of the SWNT structure. It was also observed that binding energy of about -1.5 eV was produced by the geometric relaxation. The results show that larger band gaps are predicted by the hybrid functional than pure density functional.
Original language | English |
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Pages (from-to) | 7169-7173 |
Number of pages | 5 |
Journal | Journal of Chemical Physics |
Volume | 120 |
Issue number | 15 |
DOIs | |
State | Published - Apr 15 2004 |