A mixed quantum mechanics/molecular mechanics (QM/MM) model is used for investigating the nature of molecular hydrogen adsorption in pure and alkali-metal-doped single-walled carbon nanotubes (SWNTs). Our results demonstrate that the charge transfer from the alkali metal to the tube polarizes the H 2 molecule and this charge-induced dipole interaction is responsible for the higher hydrogen uptake of the doped tubes.
No takes yet. Share an insight, caveat, or question.
George E. Froudakis (2001) studied this question.
Synapse has enriched 4 closely related papers on similar clinical questions. Consider them for comparative context: