Computational Data for Ibuprofen Adsorption on Metalloid-Doped Ag@C₇₉ Fullerene Nanocages

Description

This dataset contains the computational data supporting the density functional theory investigation of ibuprofen adsorption on silver-encapsulated C₇₉ fullerene nanocages doped with arsenic, boron, silicon, and tellurium. The dataset includes optimized molecular structures, calculated electronic properties, adsorption energies, and supporting computational analyses used to evaluate the sensing performance of the investigated nanocages.

Steps to reproduce

Download the computational input and output files provided in this dataset. Use the reported molecular structures and Cartesian coordinates to construct the pristine Ag@C₇₉ fullerene and the As-, B-, Si-, and Te-doped systems. Perform geometry optimizations using the same DFT method and basis set reported in the manuscript. Optimize the ibuprofen adsorption complexes and confirm the optimized structures and calculated energies. Calculate adsorption energies from the energies of the isolated adsorbate, isolated sensor surface, and corresponding adsorption complex. Calculate the HOMO–LUMO energy gaps and other electronic properties using the optimized structures. Perform NBO/NPA analyses to evaluate donor–acceptor interactions and charge transfer. Perform the reported sensor mechanism analyses, including back-donation and dipole-moment calculations, using the optimized structures. Compare the reproduced results with the values reported in the manuscript and the computational files provided in this dataset.

Institutions

• University of Calabar

  Cross River State, Calabar

Categories

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