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采用密度泛函理论(DFT)中的B3LYP方法对PtIrn0,±(n=1～5)团簇基态构型的自然键轨道(NBO)、光谱、芳香性和极化率进行理论研究.结果表明:团簇形成过程中Pt得到电荷,而对于Ir原子,电荷有得有失,部分Ir原子失去的电荷转移到Pt原子及其它Ir原子上;原子数较多的团簇红外(IR)光谱和Raman谱中出现较多的振动峰,其中PtIr4-团簇的IR光谱及Raman光谱的振动峰最强;团簇PtIr3、PtIr5、PtIr5+具有芳香性;PtIrn0,±(n=1～5)团簇原子间的成键相互作用随n的增加而增强,团簇PtIr3、PtIr5+电子结构相对不稳定,离域效应较大,阴离子团簇的电子结构的稳定性随着原子数增加逐渐增强,离域效应逐渐减小.
Theoretical studies on the natural bond orbital (NBO), spectral, aromaticity and polarizability of the ground-state configuration of PtIrn0, ± (n = 1 ~ 5) clusters were carried out using the B3LYP method in density functional theory : Pt gets the charge during the formation of the cluster, while for the Ir atom, the charge goes up and down. Some of the charges lost by the Ir atom are transferred to the Pt atom and other Ir atoms. The infrared spectrum with more atoms There were more vibrational peaks in the Raman spectrum, among which PtIr4-cluster had the strongest vibrational peak in IR spectrum and Raman spectrum; PtIr3, PtIr5 and PtIr5 + were aromatic; PtIrn0 and ± (n = 1-5) clusters The bonding interaction between atoms increases with the increase of n. The electronic structures of PtIr3 and PtIr5 + clusters are relatively unstable and the delocalization effect is relatively large. The stability of the electronic structure of the anionic clusters gradually increases with the increase of atomic number. Effect gradually reduced.