A Density Functional Theory Study on Possible Sensing of Boron Nitride Nanosheet and Its Doped Derivatives over the Amantadine Drug

This study deals with the interaction between the Amantadine drug (Ad) and the Boron Nitride NanoSheet (BNNSh). The interactions between the Ad molecule and BNNSh, doped Si-BNNSh, Ge-BNNSh, and Ga-BNNSh were carried out at the RCAM-B3LYP method with 6-31G(d) basis set using the Gaussian 09 program. The DFT calculations clarified a weak interaction between the Ad drug and BNNSh. The doped Si, Ge, and Ga-BNNSh were examined to obtain a suitable interaction between the Ad drug and BNNSh to make a suitable sensing device. The adsorption energy (Ead), as well as the gap energy between HOMO and LUMO (Eg), were calculated for the Ad drug and BNNSh and its doped Si-, Ge-, and Ga-BNNSh. The DFT calculations indicated that the Ead of the Ge-BNNSh/Ad complex is -19.67 which was suitable adsorption energy for the sensing ability with low recovery time. Also, the change of % ΔEg for the Ge-BNNSh/Ad is -21.50% which shows a high sensitivity of Ge-BNNSh to the Ad drug. This study showed that Ge-BNNSh is a promising candidate for being a possible sensor of the Ad drug.