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<p>In this work, first principles calculations were conducted to examine the adsorption performance of intrinsic and Os-decorated MoSe<sub>2</sub> nanosheets towards cytosine nucleobases. The structural stability of the Os-decorated MoSe<sub>2</sub> nanosheets was confirmed based on the calculated negative binding energies. Our results indicated that after Os doping, the electrical conductivity of MoSe<sub>2</sub> system was significantly enhanced. The charge density difference, band structures and work functions were calculated to further describe the adsorption mechanism of nucleobases on the Os-MoSe<sub>2</sub> surfaces. Furthermore, the adsorption behaviors of cytosine nucleobases on the Os-decorated MoSe<sub>2</sub> nanosheets involves strong chemisorption, as confirmed by the considerable adsorption energies of molecules on the surfaces. The large accumulation of electron density between the cytosine molecule and Os-MoSe<sub>2</sub> substrate reveals strong interaction between them. Thus, Os-MoSe<sub>2</sub> nanosheets can be applied as promising adsorbents for detecting cytosine nucleobases, providing a robust basis for the development of efficient biosensors based on Os-MoSe<sub>2</sub> nanosheets.</p>

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Elucidating the Adsorption of Cytosine (C4H5N3O) Nucleobase on the Surface of MoSe2 Nanosheets Decorated with Os Atoms: Applications to DNA Biosensors

  • 期刊论文

  • 发表日期：

    2025年8月26日

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  • Farag M. A. Altalbawy,
  • Fadhil Faez,
  • Prakash Kanjariya,
  • Shelesh Krishna Saraswat,
  • K. S. Kiran,
  • Debasish Shit,
  • Subhashree Ray,
  • Nargiza Kamolova,
  • Aashna Sinha

摘要

In this work, first principles calculations were conducted to examine the adsorption performance of intrinsic and Os-decorated MoSe2 nanosheets towards cytosine nucleobases. The structural stability of the Os-decorated MoSe2 nanosheets was confirmed based on the calculated negative binding energies. Our results indicated that after Os doping, the electrical conductivity of MoSe2 system was significantly enhanced. The charge density difference, band structures and work functions were calculated to further describe the adsorption mechanism of nucleobases on the Os-MoSe2 surfaces. Furthermore, the adsorption behaviors of cytosine nucleobases on the Os-decorated MoSe2 nanosheets involves strong chemisorption, as confirmed by the considerable adsorption energies of molecules on the surfaces. The large accumulation of electron density between the cytosine molecule and Os-MoSe2 substrate reveals strong interaction between them. Thus, Os-MoSe2 nanosheets can be applied as promising adsorbents for detecting cytosine nucleobases, providing a robust basis for the development of efficient biosensors based on Os-MoSe2 nanosheets.