Investigating the Adsorption Effect of CO and CNCl Gas Molecules on Single-Walled Indium Phosphide Nanotubes Using Density Functional Theory (DFT)

This study investigates the adsorption of Co and CNCl gas molecules on (۵, ۵) single-walled indium phosphide (InP) nanotubes. CNCl shows the lowest adsorption energy, indicating a stronger interaction with the nanotube. The nanotube retains its non-magnetic semiconductor properties post-adsorption. While the band gap decreases slightly after Co adsorption compared to CNCl, the overall changes are minimal, suggesting that the adsorption process is largely physical and has little effect on the nanotube’s electrical properties.

کلیدواژه ها:

Physical adsorption ، indium phosphide ، nanotube ، CNCl ، Co