在B3LYP/6-31g(d)基组水平上,利用密度泛函理论(DFT)优化了Al₂₄N₂₄团簇的几何和电子结构. 研究结果表明,优化所得Al₂₄N₂₄团簇的几何结构对称性分别为S₄、C₂、S₈、O；在基态稳定结构基础上,得出其输运性质,既非p型输运材料,亦非n型输运材料,即不具有输运性质；在优化好的基态结构基础上,研究了它们的核独立化学位移值(NICS),由NICS值得出四种同分异构体均具有芳香性；此外,还研究了它们的红外和拉曼分子振动谱,四种团簇的红外-拉曼振动谱的振动强度排序分别为S₈>S₄>C₂>O和S₈>S₄>O>C₂.

The geometrical and electronic structure of Al₂₄N₂₄ are optimized by using density functional theory (B3LYP) at the 6-31g(d) level. The results show that the geometrical structure symmetry of the optimized Al₂₄N₂₄ clusters are S₄, C₂, S₈, O. Based on the stable structure of the ground state, the transport property are obtained, the Al₂₄N₂₄ clusters are neither a p-type transport material, nor a n-type transport material, so, they have no transport properties. On the basis of the optimized ground state structure, the nuclear independent chemical shift values (NICS) of these isomers were studied, and the aromaticity were also studied. NICS values indicate that all isomers are aromatic and the characteristics of aromaticity are obtained.The IR-Raman spectra of the four clusters were obtained, and the order of vibrational intensity for the IR-Raman spectrums of the four clusters are S₈>S₄>C₂>O and S₈>S₄>O>C₂.

O561

国家自然科学基金(12004276)和山西省高等学校科技创新项目(2023L236)资助