<p>Superprismane is a porous, three-dimensional carbon allotrope that combines super-hardness, ductility and low effective-mass charge carriers attributes that make it promising for blue-to-UV optoelectronics and high performance structural applications. In this work, we employ the M-polynomial framework to extract complete closed-form expressions for seven classical Zagreb-type topological indices and their seven multiplicative counterparts for an arbitrary <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="12034_2025_3474_Article_IEq1.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="44" /> </InlineMediaObject> <EquationSource Format="TEX">\(p\times k\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>p</mi> <mo>×</mo> <mi>k</mi> </mrow> </math></EquationSource> </InlineEquation> superprismane lattice. Three-dimensional index surfaces are visualized and benchmarked against two canonical carbon networks <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="12034_2025_3474_Article_IEq2.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="46" /> </InlineMediaObject> <EquationSource Format="TEX">\({6.8}^{2}\;\text{D}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msup> <mrow> <mn>6.8</mn> </mrow> <mn>2</mn> </msup> <mspace width="0.277778em" /> <mtext>D</mtext> </mrow> </math></EquationSource> </InlineEquation> and graphite. Using least-squares regression, we demonstrate that the multiplicative inverse-sum index achieves a perfect correlation (<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="12034_2025_3474_Article_IEq3.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="60" /> </InlineMediaObject> <EquationSource Format="TEX">\(r=1.00\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>r</mi> <mo>=</mo> <mn>1.00</mn> </mrow> </math></EquationSource> </InlineEquation>) with shear modulus and an almost perfect correlation (<InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="12034_2025_3474_Article_IEq4.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="60" /> </InlineMediaObject> <EquationSource Format="TEX">\(r=0.99\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>r</mi> <mo>=</mo> <mn>0.99</mn> </mrow> </math></EquationSource> </InlineEquation>) with Young’s modulus, outperforming all other descriptors. These results show that M-polynomial-derived indices provide a rapid, inexpensive alternative to density-functional calculations for predicting bulk mechanical properties, enabling high-throughput computational screening of novel carbon materials. The study closes a gap in the literature by delivering the first comprehensive suite of additive and multiplicative indices for a three-dimensional porous carbon network and establishes a foundation for data-driven design of advanced allotropes.</p>

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Topological study of superprismane based on algebraic polynomial

  • Sivakumar Balasubramanian,
  • Rajkumar Veerappan,
  • Muhammad Kamran Siddiqui,
  • Nur Idayu Alimon

摘要

Superprismane is a porous, three-dimensional carbon allotrope that combines super-hardness, ductility and low effective-mass charge carriers attributes that make it promising for blue-to-UV optoelectronics and high performance structural applications. In this work, we employ the M-polynomial framework to extract complete closed-form expressions for seven classical Zagreb-type topological indices and their seven multiplicative counterparts for an arbitrary \(p\times k\) p × k superprismane lattice. Three-dimensional index surfaces are visualized and benchmarked against two canonical carbon networks \({6.8}^{2}\;\text{D}\) 6.8 2 D and graphite. Using least-squares regression, we demonstrate that the multiplicative inverse-sum index achieves a perfect correlation ( \(r=1.00\) r = 1.00 ) with shear modulus and an almost perfect correlation ( \(r=0.99\) r = 0.99 ) with Young’s modulus, outperforming all other descriptors. These results show that M-polynomial-derived indices provide a rapid, inexpensive alternative to density-functional calculations for predicting bulk mechanical properties, enabling high-throughput computational screening of novel carbon materials. The study closes a gap in the literature by delivering the first comprehensive suite of additive and multiplicative indices for a three-dimensional porous carbon network and establishes a foundation for data-driven design of advanced allotropes.