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Iranian Journal of Chemistry and Chemical Engineering، جلد ۴۰، شماره ۴، صفحات ۱۰۰۱-۱۰۱۱
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| عنوان فارسی |
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| چکیده فارسی مقاله |
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| کلیدواژه‌های فارسی مقاله |
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| عنوان انگلیسی |
Possible Sensing Ability of Boron Nitride Nanosheet and Its Al– and Si–Doped Derivatives for Methimazole Drug by Computational Study |
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| چکیده انگلیسی مقاله |
In this research, we studied the most stable configurations, electronic properties, and interactions between pristine and Al- and Si-doped boron nitride nanosheet BNNS and the methimazole drug MM by using Density Functional Theory (DFT) calculations. The results indicate that MM can be physically interacting into the pristine while chemically interacts with Al- and Si-doped BNNS. With the weak interaction and low change in Eg between BNNS and MM, this system seems is not suitable for potential sensing while Si-doped BNNS indicates a suitable interaction and high change in Eg during absorption of MM; showing a good candidate for a sensing device. The Al-doped BNNS shows a strong interaction with MM that leads to a high recovery time; indicating this system is suitable for decomposition of MM. |
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| کلیدواژه‌های انگلیسی مقاله |
Al- and Si-doped boron nitride BNNS,Nanosheet,methimazole drug,Adsorption,Sensing ability,DFT,Drug delivery system |
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| نویسندگان مقاله |
Esmail Vessally |
Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN
Parya Farajzadeh |
Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN
Ezzatollah Najafi |
Department of Chemistry, Payame Noor University, Tehran, I.R. IRAN
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| نشانی اینترنتی |
https://ijcce.ac.ir/article_242815_ff6b3e3f7c8bb73039f48618b6e511c4.pdf |
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| زبان مقاله منتشر شده |
en |
| موضوعات مقاله منتشر شده |
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