Research Article

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

Table 2

Fermi energy ( ) of the B-CNT and Si-CNT models with and without adsorption of considered gas molecules.

Adsorbents modelFermi energy (eV)
H2H2OO2COCO2NONO2NH3CH3OH

(10, 0) Boron doped carbon nanotube (B-CNT)
 Without gas molecule adsorption1.3
 With gas molecule adsorption−7.3−5.9−8.5−8.2−9.7−7.5−8.4−8.6−8.2

(10, 0) Silicon carbide nanotube (Si-CNT)
 Without gas molecule adsorption−4.36
 With gas molecule adsorption−2.5−3.5−3.6−3.1−3.2−3.5−3.2−4.1−2.2