Modeling of molecular hydrogen and lithium adsorption on single-wall carbon nanotubes - art. no. 241402

Adsorption of lithium and hydrogen onto carbon nanotubes has been modeled u sing a neglect of diatomic differential overlap semiempirical calculation O ur results predict that lithium can be adsorbed on zig-zag nanotubes with a charge transfer, an adsorption energy, and a vibration frequency which dep end on the tube radius and whether the adatom approaches the surface from o utside (exo-way) or inside (endo-way). Adsorbed lithium allows the anchorin g of molecular hydrogen on the carbon nanotube with a binding energy in a c hemisorption regime compared to previous experimental and theoretical works which show that H-2 is physisorbed. We also predict that a shift of the hy drogen stretching mode upon adsorption should be observable experimentally by vibrational spectroscopy.