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Department of Chemistry, University of Crete, P.O. Box 1470, 71409 Heraklio, Crete, Greece
| A mixed Quantum Mechanics / Molecular Mechanics (QM/MM) model is used for investigating the nature of atomic and molecular hydrogen adsorption in pure and alkali metal doped single walled carbon nanotubes (SWNTs). The results demonstrate that hydrogen atoms will bind the tube wall in a ring-by-ring form, covering 50% of the wall. For the alkali-doped tubes the charge transfer from the alkali metal to the tube polarizes the H2 molecule and this charge induced dipole interaction is responsible for the higher hydrogen uptake of the doped tubes. |
full paper (pdf, 170 Kb)