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- W3016104357 abstract "Nucleobases detection is important in DNA sequencing, disease testing linked to genes, and disease treatment. In this work, the interactions of nonmetallic element (Si, P, Cl, Se) doped MoS₂ monolayer and nucleobases (A, C, G, T, U) have been studied by first-principles based on density functional theory. Their optimal configurations, the corresponding adsorption energies, charge transfer, and electrical properties are calculated. The adsorption strength and charge transfers after doping Si and P are all larger than that of the pristine MoS₂. And they are better at distinguishing nucleobases due to the large standard deviations (θ) of five adsorption energies from same substrate. For the Si–MoS₂ monolayer, the nucleobases are perpendicular to its surface, with large charge transfer (0.25e to 0.36e) and adsorption energy (−3.16 to −2.43 eV). And the molecules have significant effects on the electrical properties of Si–MoS₂, including band dispersion curve and band gap, due to orbital hybridization between the substrate and the molecules. These results show there’s chemical adsorption between them, which suggest that Si–MoS₂ monolayer can be used as a potential probe platform to detect biomolecule. While physical adsorption occurs between P–MoS₂ and nucleobases with moderate adsorption energy (−1.17 to −0.71 eV) and change transfer (0.13 to 0.34e). After absorbing single nucleobase molecule, the conductivity of P–MoS₂ changes, which suggest its distinguishability and sensitivity to these molecules. And the predicted recovery times of A, C, G, T and U are 300 ms, 9 s, 49 s, 5 ms, and 0.09 ms at 400 K, respectively, which indicate that P–MoS₂ monolayer has a potential application prospect in DNA/RNA sequencing." @default.
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- W3016104357 date "2019-01-01" @default.
- W3016104357 modified "2023-09-24" @default.
- W3016104357 title "Adsorption Behavior of Nucleobases on Doped MoS₂ Monolayer: A DFT Study" @default.
- W3016104357 hasPublicationYear "2019" @default.
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