These sites, thus,
correspond to the least tightly-held electrons, which should be
the most reactive sites to electrophilic or to free radical attack.
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)