A Density Functional Theory Study on Possible Sensing of Boron Nitride Nanosheet and Its Doped Derivatives over the Amantadine Drug
نویسندگان
1 Department of Chemistry, Miyandoab Branch, Islamic Azad University, Miyandoab, I.R. IRAN
2 Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, I.R. IRAN
3 Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, I.R. IRAN
4 Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, I.R. IRAN
5 Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, I.R. IRAN
doi
10.30492/ijcce.2022.561979.5587چکیده
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.
