The interaction between ethionamide and pristine, Si-, Ga-, and Al-doped boron nitride nanoflakes: A computational study

Abstract

In this study, the adsorption behavior of pristine, Si-, Ga- and Al-doped boron nitride nanoflakes (BNNFs) is investigated toward ethionamide (EA) using density functional theory (DFT) calculations. Total energies, geometry optimizations were obtained and density of state (DOS) analysis was performed at B3LYP level of theory with the 6-31G* basis set. The adsorption energy (E ad) between EA and the pristine, Si-, Ga- and Al-doped BN nanoflake is changed in the following order: Ga-Complex-N(ring) > Si-Complex-S > Al-Complex-S. The E ad of the EA/BNNF complex is −3.56 kcal/mol, which is low and shows that the adsorption is physical. The % ΔE g = −43.42% for EA/Al-BNNF indicates the high sensitivity of the Al-doped BN nanoflake to the adsorption of EA. The E ad of −28.10 kcal/mol is suitable and we can predict that the Al-doped BN nanoflake can be a good device for sensing EA.