研究目的
Investigating the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)@(NH3)n] (M = Be, Mg and Ca; n = 1–3) using density functional theory (DFT).
研究成果
The study demonstrates that transition metals (Cu and Ag) together with alkaline-earth atoms doped into NH3 cluster can form double loosely bound excess electron compounds with remarkable NLO response. Magnesium combination with copper and silver doped into NH3 cluster shows larger NLO response than other compounds. This work provides a novel strategy for designing remarkable NLO materials.
研究不足
The study is theoretical and relies on computational models, which may not fully capture all experimental conditions or effects. The basis set effect on electronic properties is noted, and the choice of basis set may influence results.
1：Experimental Design and Method Selection:
The study employs density functional theory (DFT) with the CAM-B3LYP functional to investigate the NLO properties of the compounds.
2：Sample Selection and Data Sources:
The compounds M[Cu(Ag)@(NH3)n] (M = Be, Mg and Ca; n = 1–3) are theoretically designed and studied.
3：List of Experimental Equipment and Materials:
Computational methods and software (Gaussian09 and Multiwfn) are used for calculations and analysis.
4：Experimental Procedures and Operational Workflow:
Geometrical structures are optimized, and electric properties are calculated using specified basis sets.
5：Data Analysis Methods:
Natural population analysis (NPA), electron localization function (ELF), and hyperpolarizability density analysis are performed to understand the electronic structures and NLO properties.
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