New insights into the use of carbon and boron nitride nanotubes as sensors for ClF3: A density functional theory analysis

Abstract

The ability of born nitride and carbon nanotubes to adsorb ClF₃ was investigated by the density functional theory method. The electronic properties including HOMO and LUMO energies, density of states, chemical potential, electrophilicity index, softness, hardness, and natural bond orbital analysis were studied. Our findings indicate that among the studied tubes the (6,0) CNT is more suitable for adsorbing ClF₃ molecule. The adsorption of ClF₃ on the nanotubes significantly reduces the energy gap and hardness parameters of the tubes. This factor increases the conductivity of the system. The adsorption energies in the investigated models are negative, which confirm that the adsorption process is thermodynamically favorable and the complexes are stable. Also, among these compounds, (6,0) CNT- ClF₃ has the greatest adsorption energy. QTAIM calculations confirm the observed adsorption energies.