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采用密度泛函理论(DFT)中的杂化密度泛函(B3LYP)方法,在LANL2DZ基组水平上对M06,±(M=Os,Ir,Pt)团簇的各种可能构型进行了几何结构优化,得出各团簇的最稳定构型,并对其能量、振动频率、热力学性质、核独立化学位移(NICS)和极化率进行了理论研究.结果表明,M06,±(M=Os,Ir)团簇的基态都是三棱柱结构,Pt-6团簇的基态是平面三角形结构;M06,±(M=Os,Ir,Pt)团簇生成焓都为负值,热力学上是稳定的;NICS值都为负值,表明M06,±(M=Os,Ir,Pt)团簇都具有芳香性,其中Os-6团簇的芳香性最强;从光谱分析来看,Os6的IR和Raman谱的较强吸收峰的个数最多,Ir6的IR和Raman谱的最强吸收峰都只有一个,IR最强吸收峰在137.0和143.5 cm-1之间,Raman谱最强的吸收峰位于169.5 cm-1处;Pt6的IR和Raman谱的最强吸收峰分别位于50.2和194.7 cm-1处.
Various possible configurations of M06, ± (M = Os, Ir, Pt) clusters were investigated at the LANL2DZ basis set using the hybrid density functional theory (DFT) Structure, the most stable configuration of each cluster was obtained, and its energy, vibrational frequency, thermodynamic properties, nucleus independent chemical shifts (NICS) and polarizability were studied theoretically.The results showed that M06, ± (M = Os, Ir) clusters have a triangular prism structure and the ground state of the Pt-6 cluster is a plane triangular structure. The enthalpies of formation of clusters M06, ± (M = Os, Ir, Pt) NICS values are negative, indicating that the M06, ± (M = Os, Ir, Pt) clusters are aromatic, of which Os-6 cluster is the most aromatic; from the spectroscopic analysis, Os6 The IR and Raman spectra have the strongest absorption peaks, Ir6 and Raman spectra have the strongest absorption peaks, the strongest IR absorption peaks between 137.0 and 143.5 cm-1, and the strongest Raman absorption The peak was located at 169.5 cm-1. The strongest absorption peaks of IR and Raman of Pt6 were located at 50.2 and 194.7 cm-1, respectively.