TY - JOUR ID - 169442 TI - A Comparative Computational Investigation on Amantadine Adsorption on the Surfaces of Pristine, C-, Si-, and Ga-doped Aluminum Nitride Nanosheets JO - Journal of Chemistry Letters JA - JCHEMLETT LA - en SN - 2821-0123 AU - Mohammadi, Babak AU - Jalali Sarvestani, Mohammad Reza AD - Department of Chemistry, Payame Noor University, PO Box 19395-3697 Tehran, Iran AD - Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran Y1 - 2023 PY - 2023 VL - 4 IS - 1 SP - 66 EP - 70 KW - Adsorption KW - DFT KW - Amantadine KW - Aluminum nitride nanosheet DO - 10.22034/jchemlett.2023.388369.1107 N2 - Amantadine is a multipurpose medication that its determination is of great importance. Therefore, in this investigation, the performance of pristine, C-, Si-, and Ga-doped aluminum nitride nanosheets as a sensor for electrochemical detection of AT was evaluated by density functional theory computations. The calculated adsorption energies were -17.22, -19.06, -28.98, and -20.36 kcal/mol in the cases of pristine, Si-, Ga-, and C-doped nanosheets, respectively. Hence, the strongest interaction was observed between AT and Ga-doped aluminum nitride nanosheet. On the other hand, the band gap values of pristine, Si-, Ga-, and C-doped nanosheets experienced -1.81%, -10.59%, -20.74%, -2.53% decrease in the adsorption process of AT indicating when AT adsorbs on the surface of Ga-doped AlN nanosheet the electrical conductivity improved more tangibly in comparison to the other scrutinized nanostructures and this adsorbent can be used as an excellent electrocatalytic modifier for the development of novel electrochemical sensors for the detection of AT. UR - https://www.jchemlett.com/article_169442.html L1 - https://www.jchemlett.com/article_169442_ad90c769fd940fc4d96c7235b349e78d.pdf ER -