重庆大学学报2024，Vol.47Issue(11)：112-119,8.DOI:10.11835/j.issn.1000.582X.2024.11.011
密度泛函理论研究Al24N24几何结构、芳香性和光谱性质
Research on structures,aromaticity and spectral properties of Al24N24 through the density functional theory
摘要
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.关键词
芳香性/光谱性质/密度泛函理论Key words
aromaticity/spectral properties/density functional theory分类
数理科学引用本文复制引用
郭雅晶,李秀燕..密度泛函理论研究Al24N24几何结构、芳香性和光谱性质[J].重庆大学学报,2024,47(11):112-119,8.基金项目
国家自然科学基金资助项目(12004276) （12004276）
山西省高等学校科技创新资助项目(2023L236). Supported by National Natural Science Foundation of China(12004276),and Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi(2023L236). （2023L236）
