Comparative study the impact of single and double vacancy defects in BC3 fragment on the acetaminophen detection
Cao Y. Xu N.-Y. Issakhov A. Ghaffar Ebadi A.
November 2021Elsevier B.V.
Inorganic Chemistry Communications
2021#133
Ab initio computations were used to study the interaction of perfect and defected single layer fragment of boron carbide (BC3) with typical acetaminophen (AP) drug. According to the results, no significant interaction was observed amongst BC3 fragment and AP drug with adsorption energy range about −4 to −6 kcal/mol. As well as, the electrical band gap and work function were changed slightly during AP drug adsorption. Accordingly, we investigated the effect of single vacancy (SV) and double vacancy (DV) defect in perfect BC3 monolayer to know whether these modifications can improve the strength of the interaction with AP drug. Based on the computations, the energy of adsorption for AP molecules on DV-BC3 and SV- BC3 surfaces were around −15.32 and –23.78 kcal/mol, respectively. The adsorption of AP caused a significant shift in band gap (above 31%) and work function (above 35%) values of DV-BC3 and SV-BC3, while the adsorption of AP on perfect BC3 only changed the bandgap but not the work function. In addition, the DV-BC3 was interacting significantly with AP drugs in different mediums with higher dielectric constants by the energy of adsorption range above −35 kcal/mol. Finally, the lower value of recovery time of about 769 ms shows that the AP drug was desorption easily from DV-BC3.
And Magnetic properties , Electrical bang gap , Vacancy defect , Work function
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School of Mechatronic Engineering, Xian Technological University, Xian, 710021, China
School of Chemistry and Materials Engineering, Huizhou University, Huizhou, 516007, China
Department of Mathematical and Computer Modelling, al-Farabi, Kazakh National University, Almaty, 050040, Kazakhstan
Department of Mathematics and Cybernetics, Kazakh British Technical University, Almaty, 050000, Kazakhstan
Department of Agriculture, Jouybar Branch, Islamic Azad University, Jouybar, Iran
School of Mechatronic Engineering
School of Chemistry and Materials Engineering
Department of Mathematical and Computer Modelling
Department of Mathematics and Cybernetics
Department of Agriculture
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