Abstract
The electronic and band structure for (14, 0) single wall carbon nanotube (SWCNT) with the HCl molecule and H 2 molecule inside are investigated by using a first-principles method with the pseudopotential density functional theory (DFT). The calculated density of states and band structures can elucidate the differences for the behavior of HCl and H 2 inside SWCNT. The HCl molecule has a binding energy about −0.24 eV when it is put inside a (14, 0) SWCNT. Compared to HCl molecule, H 2 did not induce any obvious change in the band structure and electronic property. A direct band gap 0.71 eV is obtained with HCl molecule inside (14, 0) CNT, which is larger than the value for pure CNT and with H 2 molecule inside (14, 0) SWCNT.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
