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Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug

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Abstract

We studied the potential application of the pristine and Al-doped graphyne-like BN nanosheets (Al-BN-yne) in 5-fluorouracil (5-FU) drug detection using DFT calculations. The 5-FU drug preferentially adsorbed via its oxygen atom on the B atom of pristine BN-yne with adsorption energy of − 11.7 kcal/mol and no effect on its electronic properties. Replacing a B atom by an Al atom significantly increased the sensitivity and reactivity of BN-yne to the 5-FU drug. Upon the 5-FU interaction with the Al-BN-yne, an energy of 20.3 kcal/mol is released, and the Eg of Al-BN-yne significantly decreased from 4.83 to 3.80 eV, increasing the electrical conductance. Thus, the Al-BN-yne sheet can generate an electronic signal after the 5-FU drug adsorption, being a promising electronic sensor for 5-FU detection. We predicted that the recovery time for 5-FU drug desorption from the Al-BN-yne sheet surface is 0.07 s, demonstrating that it benefits from a short recovery time.

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Funding

The research was partially funded by the National Social Science Foundation of China (Grant No. 18BJY122) and the Soft Science Foundation Project of State Forestry Administration (Grant No. 2017R08-4).

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Authors and Affiliations

  1. Hunan Institute of Science and Technology, School of Economics and Management, Yueyang, 414006, Hunan, China

    Zeng Yulin

  2. School of Economics and Management, Changsha University, Changsha, 410022, Hunan, China

    Ouyang Shuosi

  3. Arizona State University, Tempe, AZ, USA

    Jing Zhao

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  1. Zeng Yulin
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  2. Ouyang Shuosi
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  3. Jing Zhao
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Correspondence to Ouyang Shuosi.

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Yulin, Z., Shuosi, O. & Zhao, J. Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug. J Mol Model 26, 169 (2020). https://doi.org/10.1007/s00894-020-04429-x

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