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- W4320181700 abstract "We undertook density functional theory computations for examining the capability of boron nitride graphyne-like nano-sheet doped with Ti (hereafter TBNNS) in detecting cyclophosphamide (CP). Based on the computations, doping the Ti atom in the boron nitride graphyne-like nano-sheet was favorable in terms of energy, which led to the thermodynamic stability of TBNNS. CP was adhered though its O atom onto the B atom of the pure BNNS and the adhesion energy was −9.42 kcal/mol, but it did not change its electronic characteristics. Substituting the Ti atom for the B atom dramatically raised the sensitiveness as well as the reactivity of the BNNS towards CP. There was an energy release of −27.23 kcal/mol after the interaction between CP and the TBNNS. After stabilizing the LUMO level, CP increased the electrical conductivity (EC) of TBNNS. The EC of the complex of CP/TBNNS was significantly higher compared to the CP of TBNNS. Therefore, the TBNNS was capable of generating an electronic signal following the adhesion of CP, which can be regarded as an encouraging electronic sensor for detecting CP. The recovery time when CP was desorbed from the surface of TBNNS was 2.36 ms at room temperature, which was short. This study provides a theoretical foundation for electrical chemical sensors used in drug equipment." @default.
- W4320181700 created "2023-02-13" @default.
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- W4320181700 date "2023-04-01" @default.
- W4320181700 modified "2023-09-25" @default.
- W4320181700 title "Cyclophosphamide drug sensing characteristics by using pure and Ti-doped graphyne-like BN-yne" @default.
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- W4320181700 doi "https://doi.org/10.1016/j.inoche.2023.110535" @default.
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