ArticleACS omega2024
Significant Increase in the Dipole Moment of Graphene on Functionalization: DFT Calculations and Molecular Dynamics Simulations.
Article in ACS omega, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Electronic and Optical Properties of Graphene Oxide Quantum Dots: DFT Insights of Mixed Vacancy and Dopants.ACS omega · 2026Article
- Assessing ZnScientific reports · 2026Article
- Computational study of metal doped coronene quantum dots for formaldehyde sensing and adsorption in medical and environmental applications.Scientific reports · 2025Article
- Article
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Authors and funding
6 authors.
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Abstract
The limited solubility of graphene in water can be attributed to the existence of π-π bonds connecting its layers. Functionalized graphene or graphene oxide (GO) is frequently produced in order to overcome the shortcomings of graphene. Using density functional theory (DFT) calculation, functionalized graphene with various combinations of hydroxyl, epoxy, and carboxylic functional groups were investigated computationally. The study focused on the effects of functional group combinations on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, giving information about the chemical reactivity and stability of the molecules under investigation. Global chemical reactivity descriptors, including chemical hardness, softness, electronegativity, chemical potential, and electrophilicity index, were calculated to further elucidate the overall stability and reactivity of the molecules. The results demonstrated that the introduction of oxygen-containing functional groups on graphene significantly influenced its electronic properties, leading to variations in the chemical reactivity and stability. Molecular electrostatic potential (MEP) maps highlighted the susceptibility of specific regions to electrophilic and nucleophilic attacks. The flexibility and stability of functionalized graphene through root mean square fluctuation (RMSF) and root mean square deviation (RMSD) analyses indicate the stability of functionalized graphene in water. This comprehensive computational investigation provides valuable insights into the design and understanding of functionalized graphene for potential applications in drug delivery.
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Registered trials
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