Research on structures, aromaticity and spectral properties of Al24N24 through the density functional theory
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Abstract:
The physical-chemical properties and electronic structures of Al24N24 were optimized using density functional theory (DFT) at the B3LYP/6-31g(d) level. The results revealed four stable ground-state structures with point groups S4, C2, S8, and O for Al24N24 clusters. None of the Al24N24 clusters exhibited p-type or n-type transport behavior in the gas phase, nor did they display bipolar characteristics; however, all four clusters favored hole transport. Based on the optimized gas-phase structures, nuclear independent chemical shift (NICS) values were calculated, confirming the aromaticity of all isomers. The IR-Raman spectra of the four clusters were analyzed, revealing that the internal vibration modes of each molecule significantly influenced the distribution of IR and Raman peak values. A slight blue shift in the IR spectra was observed with an increasing number of eight-membered rings, while no such shift was detected in the Raman spectra. Notably, the Al24N24 molecule with O symmetry contained six eight-membered rings, leading to vibrational spectra distinct from the other three clusters.
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Supported by National Natural Science Foundation of China (12004276), and Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi (2023L236).
