ArticleScientific reports2024
Investigating the electronic properties of edge glycine/biopolymer/graphene quantum dots.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Electronic and structural properties of ZnO, Fe₂O₃, and Al₂O₃ clusters interacted with graphene oxide: a combined DFT and experimental study.Scientific reports · 2026Article
- Modulating the Electronic Structure and Global Reactivity of Nitrogen/Boron Co-Doped Graphene Oxide: A Density Functional Theory Study for Enhanced Gas Sensing Applications.Molecules (Basel, Switzerland) · 2026Article
- Modeling ZnScientific reports · 2026Article
- Applications of Carbon Dots and Graphene Quantum Dots in Treatment of Diabetes.Molecules (Basel, Switzerland) · 2026Review
- Computational Study of Graphene Quantum Dots (GQDs) Functionalized with Thiol and Amino Groups for the Selective Detection of Heavy Metals in Wastewater.Molecules (Basel, Switzerland) · 2025Article
- Effect of glycerin on the physical properties of polyvinyl alcohol/sodium alginate blend.Scientific reports · 2024Article
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Authors and funding
4 authors.
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Abstract
This study systematically investigated four types of graphene quantum dots (GQDs) AHEX, ZTRI, ZHEX, and ATRI, and their interactions with glycine to form GQD-glycine complexes. Utilizing density functional theory (DFT) and the PM6 semiempirical method, the study analyzed electronic properties and structure-activity relationships. Global reactivity indices were calculated using Koopmans' theorem, and quantitative structure-activity relationship (QSAR) parameters were assessed via SCIGRESS 0.3. The study further explored interactions using density of states (DOS) and quantum theory of atoms in molecules (QTAIM) analyses. Key findings revealed that glycine interaction significantly increased the total dipole moment (TDM) and decreased the HOMO/LUMO energy gap (ΔE) for the GQD-glycine complexes. Notably, ZTRI/glycine showed a TDM of 4.535 Debye and a reduced ΔE of 0.323 eV, indicating enhanced reactivity. Further interactions with cellulose, chitosan, and sodium alginate identified the ZTRI/glycine/sodium alginate composite as the most reactive, with a TDM of 8.020 Debye and the lowest ΔE of 0.200 eV. This composite also exhibited the highest electrophilicity index (56.421) and lowest chemical hardness (0.145 eV), underscoring its superior reactivity and stability. DOS analysis revealed that biomolecules contributed the most to molecular orbitals, with carbon atoms contributing the least. QTAIM analysis confirmed the greater stability of the ZTRI/glycine/sodium alginate complex compared to other studied composites. These results highlight the enhanced reactivity and stability of GQDs when interacting with glycine and sodium alginate.
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