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用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在6-31G鄢水平上对Al8P8团簇的环状结构进行了几何结构优化,并在同一水平上计算了Al8P8团簇的电子结构、振动特性及极化率和超极化率.用自然键轨道(NBO)方法分析了成键性质,Al8P8团簇中离子键和共价键共存,而且在不同轨道中原子间成键有不同的杂化方式.计算结果表明:优化后的Al8P8团簇为双层环状结构;价电子态密度显示其电子结构具有半导体的性质;最强的IR和Raman谱峰分别位于530.65cm-1和366.54cm-1处.
The ring structures of Al8P8 clusters were optimized at 6-31G level by the hybrid density functional theory B3LYP method in density functional theory (DFT). At the same level, the ring structure of Al8P8 clusters was calculated Electronic structure, vibrational properties and polarizabilities and hyperpolarizabilities were investigated.Natural bond orbital (NBO) method was used to analyze the bonding properties. The coexistence of ionic and covalent bonds in Al8P8 clusters and the intermolecular bonding in different orbits The results show that the optimized Al8P8 clusters are bilayer ring structure, the valence electron density shows that the electronic structure has semiconducting properties, and the strongest IR and Raman peaks are located at 530.65cm- 1 and 366.54 cm-1.