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Mahmoudi Khatir, Nadia, Fatoorehchi, Hooman, Ahmadi, Aidin, Khoshnoodfar, Akram, Faghihnasiri, Mahdi. (1400). Investigating the Adsorption of the Thyroid Stimulating Hormones Molecules on Graphene Sheets by the Density Functional Theory for Possible Nano-Biosensor Applications. , 55(2), 385-392. doi: 10.22059/jchpe.2021.305285.1319
Nadia Mahmoudi Khatir; Hooman Fatoorehchi; Aidin Ahmadi; Akram Khoshnoodfar; Mahdi Faghihnasiri. "Investigating the Adsorption of the Thyroid Stimulating Hormones Molecules on Graphene Sheets by the Density Functional Theory for Possible Nano-Biosensor Applications". , 55, 2, 1400, 385-392. doi: 10.22059/jchpe.2021.305285.1319
Mahmoudi Khatir, Nadia, Fatoorehchi, Hooman, Ahmadi, Aidin, Khoshnoodfar, Akram, Faghihnasiri, Mahdi. (1400). 'Investigating the Adsorption of the Thyroid Stimulating Hormones Molecules on Graphene Sheets by the Density Functional Theory for Possible Nano-Biosensor Applications', , 55(2), pp. 385-392. doi: 10.22059/jchpe.2021.305285.1319
Mahmoudi Khatir, Nadia, Fatoorehchi, Hooman, Ahmadi, Aidin, Khoshnoodfar, Akram, Faghihnasiri, Mahdi. Investigating the Adsorption of the Thyroid Stimulating Hormones Molecules on Graphene Sheets by the Density Functional Theory for Possible Nano-Biosensor Applications. , 1400; 55(2): 385-392. doi: 10.22059/jchpe.2021.305285.1319

Investigating the Adsorption of the Thyroid Stimulating Hormones Molecules on Graphene Sheets by the Density Functional Theory for Possible Nano-Biosensor Applications

Journal of Chemical and Petroleum Engineering
مقاله 12، دوره 55، شماره 2، اسفند 2021، صفحه 385-392    اصل مقاله (1.53 M)
نوع مقاله: Research Paper
شناسه دیجیتال (DOI): 10.22059/jchpe.2021.305285.1319
نویسندگان
Nadia Mahmoudi Khatir* 1؛ Hooman Fatoorehchi2؛ Aidin Ahmadi3؛ Akram Khoshnoodfar1؛ Mahdi Faghihnasiri4
1Department of Biotechnology, Faculty of Biological Science, Alzahra University, Tehran, Iran.
2Chemical Engineering, University of Tehran, Tehran, Iran
3Computational Materials Science Laboratory, Nano Research and Training Center, NRTC, Iran
4Computational Materials Science Laboratory, Nano Research and Training Center, NRTC, Iran.
چکیده
In this paper, the electronic effects of the adsorption of thyroid stimulating hormones (TSH) on two-dimensional structures of graphene and ψ-graphene are theoretically investigated by means of the density functional theory (DFT). Initially, the binding energies of TSH molecules on graphene (both the zigzag and armchair structures) and ψ-graphene are computed at different spatial orientations using the Siesta code. The most stable orientations had the following binding energies: –1.04 eV for triiodothyronine on graphene, –1.25 eV for thyroxine on graphene, –0.97 eV for triiodothyronine on ψ-graphene, and –0.95 eV for thyroxine on ψ-graphene. Subsequent to identifying the most stable orientations, the current-voltage characteristics of graphene and ψ-graphene monolayers, before and after the adsorption of TSH molecules are calculated by the TranSiesta computational software package, using the non-equilibrium Green’s function approach. The adsorption of the TSH molecules on the both graphene structures reduced the passing electric current significantly. The findings show that graphene sheets can be used to synthesize fast responding TSH nano-biosensors.
کلیدواژه‌ها
graphene؛ ψ-graphene؛ thyroid hormones adsorption؛ density functional theory؛ I-V characteristics؛ nano-biosensor
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