研究目的
Investigating the nonlinear optical properties of a new type of metallophthalocyanine/metallofullerene complex, ZnPc/Li@C60, using density functional theory.
研究成果
The study provides theoretical evidence for the nonlinear optical properties of a new type of metallophthalocyanine/metallofullerene compound, ZnPc/Li@C60. The complexes exhibit strong NLO responses with large static first hyperpolarizability β0 (11.64 ～ 32.05 × 10?30 esu), indicating their potential for high-performance NLO materials.
研究不足
The study is theoretical and relies on computational models. Experimental validation is needed to confirm the findings.
1：Experimental Design and Method Selection
The study uses density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to investigate the geometric structure, electronic structure features, and NLO properties of the ZnPc/Li@C60 molecular complex in various configurations.
2：Sample Selection and Data Sources
The study focuses on the ZnPc/Li@C60 molecular complex, with five different configurations obtained by using density functional theory.
3：List of Experimental Equipment and Materials
The calculations were performed by the Gaussian09 program package. The check files produced by Gaussian09 are used as inputs for Multiwfn 3.3.5 software to analyze the localized orbital locator (LOL), electron localization function (ELF), as well as reduced density gradient (RDG). The RDG isosurfaces maps were plotted using VMD 1.9.1.
4：Experimental Procedures and Operational Workflow
The optimized geometrical structures of the metallophthalocyanine/metallofullerene compounds ZnPc/Li@C60 were performed using the B3LYP-D3 functional. The interaction energies (Eint) were evaluated at the B3LYP-D3/6-31+G(d, p)/LanL2DZ level. The first hyperpolarizability was calculated at the CAM-B3LYP/6-31+G(d,p)/LanL2DZ and ωB97XD /6-31+G(d,p)/LanL2DZ levels of theory.
5：Data Analysis Methods
The transition energy ?E (eV), oscillator strength f0, and the difference of dipole moment between the ground state and the crucial excited state ?μ were calculated by TD-CAM-B3LYP/6-31+G(d,p)/LanL2DZ level. The static first hyperpolarizability was obtained using a specific equation.
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