Ab Initio Calculations of the Atomic Structure, Stability, and Electronic Properties of (C6H10O5)2 Encapsulation into Hydrogen-Doped Carbon Nanotube

This research investigated the Hydrogen doping of the single-walled carbon nanotube (HCNT) with encapsulated cellulose, (C6H10O5)2, and provide theoretical predictions on the properties of the resulting complex system. After full structural optimization, two different bond lengths and angles in the HCNT and (C6H10O5)2/HCNT system were calculated. Further, it was found that substitutional H atoms acted as charge acceptors and drove necessary rearrangements in the valence region. The (C6H10O5)2 caused some peaks at the valence band mainly caused by the p orbitals of the oxygen atoms. A bandgap decrease has been observed for the (C6H10O5)2/HCNT system. The results are consistent with the previous works which demonstrated the possibility of band gap engineering in CNTs.