Figure 1. Optimized Structures of CNT and DNTs
The distance of carbon-dopant atom is found 1.811 Å for S-C, 1.467 Å for
N-C and 1.560 Å for B-C compared with the distance of C-C band in simple
CNT, 1.45 Å. These consequences are in accordance with X-Ray data and
previous theoretical works in DNTs.27,49 Also, the
distance of dopant atom and carbon atom of CO (X-C(CO)) in parallel (p)
and perpendicular configurations (d) of CNT and DNTs are between
1.136-3.365 Å and 1.952-4.035 Å respectively. Therefore, these values
demonstrate that the CO molecule will have better interaction in p
configurations.