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Molecular temperature descriptors as a novel approach for QSPR analysis of Borophene nanosheets

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  • Abdul Rauf Khan
  • Zafar Ullah
  • Muhammad Imran
  • Sidra Aziz Malik
  • Lamis M Alamoudi
  • Murat Cancan

Abstract

Borophene nanosheets appear in various sizes and shapes, ranging from simple planar structures to complicated polyhedral formations. Due to their unique chemical, optical, and electrical properties, Borophene nanosheets are theoretically and practically attractive and because of their high thermal conductivity, boron nanosheets are suitable for efficient heat transmission applications. In this paper, temperature indices of borophene nanosheets are computed and these indices are employed in QSPR analysis of attributes like Young’s modulus, Shear modulus, and Poisson’s ratio of borophene nanosheets and borophene β12 sheets. The regression model for the F-Temperature index is discovered to be the best fit for shear modulus, the reciprocal product connectivity temperature index is discovered to be fit for Poisson’s ratio and the second hyper temperature index is discovered to be fit for Young’s modulus based on the correlation coefficient.

Suggested Citation

  • Abdul Rauf Khan & Zafar Ullah & Muhammad Imran & Sidra Aziz Malik & Lamis M Alamoudi & Murat Cancan, 2024. "Molecular temperature descriptors as a novel approach for QSPR analysis of Borophene nanosheets," PLOS ONE, Public Library of Science, vol. 19(6), pages 1-40, June.
    • Handle: RePEc:plo:pone00:0302157
    DOI: 10.1371/journal.pone.0302157
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