Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM

Abstract

In this work, the potentials of Sc-, Ti-, and Zn-doped BN nanosheets for adsorbing and detecting the amantadine drug were studied by using density functional theory (DFT), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM). The amantadine adsorption on the considered doped BNNSs was chemisorption. The strongest adsorption was related to the amantadine adsorption on Sc-doped BNNS. Among the considered doped BNNSs, only Sc-doped BNNS can be employed as a suitable electronic conductivity detector for amantadine in the environment. In addition, all the considered doped BNNSs, may be proper for work function type in detecting the drug.