A particularly noteworthy observation is that the highest ĪS,max is associated with the hydrogen atoms, with ĪS,max between 12.8 and 13.2 eV.These calculated ĪS,max values are slightly less than those of pristine (6,0) CNT (ca. 13.6 eV) and BNNT (ca. 14.2 eV) [67].