研究目的
Investigating the comparative (geometrical, electronic, and energetic) properties of g-C3N4 periodic models with cluster models and quantum dots.
研究成果
The g-C3N4 quantum dot was found to be more stable and showed the highest chemical hardness among the models investigated. The structural changes had significant effects on the orbital and charge distributions in the C3N4 models. The study provides insights into the properties of g-C3N4 using different periodic and cluster models, including a quantum dot analogue investigated theoretically for the first time.
研究不足
The study focuses on theoretical models and calculations, which may not fully capture the complexity of real-world applications and experimental conditions.
1：Experimental Design and Method Selection:
Density functional theory (DFT) at the HSE06/Def2-TZVP level was used for quantum-chemical calculations.
2：Sample Selection and Data Sources:
Seven models of pristine graphitic carbon nitride (g-C3N4) were defined, including both periodic and cluster models constructed from crystallographic data from the literature.
3：List of Experimental Equipment and Materials:
NWChem
4：5, CP2K, Multiwfn 8, and Burai 3 were used for quantum-chemical calculations. Mercury 6 and Avogadro 0 were used for pictorial outputs. Experimental Procedures and Operational Workflow:
Constrained and all-relaxed optimizations were performed selectively by allowing the atoms to move until minimum energy was attained.
5：Data Analysis Methods:
The assessment of the frontier molecular orbitals (FMOs) and the associated energy gaps, the density of states, and the structure bands nearest to the Fermi level were carried out.
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