ArticleScientific reports2023
Semi-empirical infrared spectra simulation of pyrene-like molecules insight for simple analysis of functionalization graphene quantum dots.
Article in Scientific reports, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Precursor-dependent optical and structural properties of eleven NIR-emissive graphene quantum dots for bioimaging applications.2d materials · 2026Article
- Characterization and industrial application of a gyroid-shaped novel graphite and MoSScientific reports · 2026Article
- Structure-Property Relationships and Thermal Degradation Mechanism of Terpene Methacrylate-Styrene Copolymers.Materials (Basel, Switzerland) · 2026Article
- DFT-Based Functionalization of Graphene with Lithium-Modified Groups for Enhanced Hydrogen Detection: Thermodynamic, Electronic, and Spectroscopic Properties.Nanomaterials (Basel, Switzerland) · 2025Article
- Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents.Scientific data · 2025Article
- Carbon quantum dots with honeycomb structure: a novel synthesis approach utilizing cigarette smoke precursors.Scientific reports · 2024Article
- Optical Properties of Carbon Dots Synthesized by the Hydrothermal Method.Materials (Basel, Switzerland) · 2023Article
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Authors and funding
4 authors.
Funding
Abstract
The Infrared (IR) spectra usually assume the samples are 3D materials. Thus, it is difficult to identify functional groups in 2D materials at the edge and the center of the 2D surface. Therefore, it is crucial to introduce analysis methods that enable the investigation of 2D carbon materials such as graphene and its derivatives using IR spectra. This study calculates the infrared spectra of pyrene-like molecules as an insight for a simple analysis of graphene quantum dots using a semi-empirical method. These IR spectra were correlated to the electronic transition and charge distribution associated with functional groups. The IR spectra analysis focuses on comparing the pristine and functionalized molecule at the wavenumber 1400-2000 cm
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