研究目的
To study the electronic properties of B12N12 nanocage functionalized with Schiff bases using density functional theory (DFT) calculations, focusing on the effect of substitution of Schiff bases with electron-donating and electron-withdrawing groups on the adsorption energy, electronic properties, and thermodynamic parameters of the studied complexes.
研究成果
The study concludes that adsorption of Schiff bases on B12N12 nanocage significantly modifies its electronic properties, with adsorption energies ranging from ?63.61 to ?157.37 kJ/mol. The interaction of H2C=N–C6H4–R Schiff bases with B12N12 is stronger than that of R2C=N–C6H5 moieties. The findings suggest potential applications in surface modification of B12N12 nanocage based on interaction with Schiff bases.
研究不足
The study is theoretical and relies on computational models, which may not fully capture all aspects of experimental conditions. The absence of experimental data for HOMO–LUMO gap (HLG) values of pristine B12N12 and studied complexes is a limitation, though the method's reliability is justified by close agreement with calculated UV/visible spectra.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations at wB97XD/6-31+G(d,p) computational level were performed for geometry optimizations and total density of state (TDOS) analyses. The wB97XD function was used for its accuracy in thermodynamic and kinetic calculations as well as non-covalent interactions.
2：Sample Selection and Data Sources:
The study focused on B12N12 nanocage and its interaction with various Schiff bases. The selection was based on the stability and electronic properties of B12N12 nanocage.
3：List of Experimental Equipment and Materials:
Computational studies were conducted using the GAMESS quantum chemistry package and GaussSum program for TDOS visualization.
4：Experimental Procedures and Operational Workflow:
Different initial positions for perch of Schiff bases over B12N12 nanocage were considered, including on top of a B and N atoms, over hexagonal (6-MR) and square (4-MR) rings, and on the top of the bonds. After full optimization, stable structures were identified.
5：Data Analysis Methods:
The HOMO–LUMO gap (HLG) was determined, and the percentage of changes in HLG due to complex formation was calculated. Adsorption energies (Eads) were estimated, and thermodynamic parameters (ΔHads and ΔGads) were inspected.
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