Electronic Properties of Boron and Silicon Doped (10, 0) Zigzag Single-Walled Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study

Figure 1

Gas molecules adsorbents model (a) (10, 0) zigzag single-walled Pristine Carbon nanotube, (b) (10, 0) zigzag single-walled Boron doped carbon nanotube (B-CNT), and (c) (10, 0) zigzag single-walled silicon doped carbon nanotube (Si-CNT).

(a)

(b)

(c)