Theoretical Study of Interaction Between Methanol and Metal Encapsulated Single Walled Carbon Nanotubes

Interaction of methanol (MeOH) with the outer (exohedral) and inner (endohedral) sides of (10, 0) single walled carbon nanotube (SWCNT) and transition metal (Ni, Pd) encapsulated SWCNT were investigated using density functional theory (DFT). MeOH was inserted to the nanotube from both –CH 3 and –OH sides and all structures were fully relaxed. Binding energies show the exothermic interaction of MeOH and SWCNT which increases by inserting Metals to SWCNT. It was found that Endohedral adsorption is more favored over the exohedral one in all structures. Electronic results show a few modifications in band structures and density of states of pristine SWCNT. However endohedral adsorption of MeOH to Ni@SWCNT alters its electronic and magnetic properties. Methanol adsorption reduces the band gap of Pd@SWCNT too. Spin polarized partial densities of states (PDOS) were also investigated for further comparative studies. According to our results Ni or Pd encapsulated SWCNT are expected to be a potential candidate for MeOH adsorption.