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Supplementary Material.pdf

sozykin_et_al_supplementary_material.pdf
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🔗 Source: lettersonmaterials.com
📊 Size: 2.66 MB
📄 Pages: 5 pages
⬇️ Downloads: 85

Summary

The article discusses the adsorption of Bisphenol A (BPA) and its derivatives on graphene and single-walled nanotubes (SWNTs). The study uses density functional theory (DFT) to investigate the structural and energetic properties of the adsorbed molecules. The results show that the adsorption energy of BPA on graphene is around -14 to -15 kcal/mol, while on SWNTs it ranges from -16 to -36 kcal/mol. The study also examines the bond lengths and angles of the adsorbed molecules, as well as the electron density and its Laplacian at the bond critical points. The results provide insight into the adsorption mechanisms and the interactions between the molecules and the graphene or SWNT surfaces.

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Description

The article discusses the adsorption of Bisphenol A (BPA) and its derivatives on graphene and single-walled nanotubes (SWNTs).

Technical Information

  • File Format: PDF
  • File Size: 2.66 MB
  • Pages: 5
  • Language: EN
  • Total Downloads: 85
  • Last Updated: 7 days ago

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