Abstract
We performed density functional theory (DFT) calculations to investigate the adsorption of atomic hydrogen (H) on the wrapping axis of nonpolar arm-chair (5,5) and chiral (8,4) boron nitride nanotubes (BNNTs) with a view toward understanding the chemisorption-induced polarization field in BNNTs. The adsorption of H along the zigzag B−N bonds that lie on the wrapping axis of the BNNT enhances the macroscopic polarization field. Depending on whether the B or N site near the edge of the nanotube is adsorbed with H, the direction of the polarization field, as well as the work function of the tube ends, can be changed significantly. The relationship between the chemical effect as well as the geometric distortion of the tube caused by chemisorption and the induced polarization were investigated, respectively. The results have implications for the application of BNNTs as electron emitters.
Sign-in/Register to access full text options 
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.
