【摘要】 采用密度泛函理论的B3LYP、BP86和PBE1PBE方法,对Cu_n^0/-（n=1-4）小团簇与C₂H自由基间的作用进行了研究。结果表明:在C₂HCu_n^0/-（n=1-4）的最稳定结构中,C₂H自由基和Cu团簇都作为整体单元存在,Cu团簇与C₂H自由基中的端基C发生相互作用。自然振动理论（NRT）和自然键轨道（NBO）计算结果表明:团簇与自由基间的相互作用主要是离子键作用。由于Cu团簇与C₂H自由基的相互作用,在红外吸收光谱中,C₂H自由基的C≡C和C-H键的伸缩振动发生了红移,而随着Cu团簇中Cu原子数目的增多,C-Cu键的伸缩振动发生了蓝移。基于含时密度泛函（TDDFT）计算。模拟了C₂HCu_n（n=1-4）阴离子最稳定结构的光电子能谱（PES）。更多还原

【Abstract】 The interactions of C₂H radical with Cu_n^0/-（n=1-4） clusters were studied based on the density functional theory（DFT） with B3LYP,BP86 and PBEIPBE method.The results showed that C₂H radical and Cu_n^0/-（n=l-4） clusters still maintain their integrities as structural units in the most stable structures of the C₂HCu_n^0/-（n=1-4） clusters and Cu_n^0/-（n=1-4） clusters interacted with terminal C atom of the C₂H radical.The natural vibration theory（NRT） and natural bond orbital（NBO） calculations indicated that the interaction of clusters with C₂H radical was mainly ionic.Due to the interaction of Cu clusters with C2H radical,both C≡C and C-H bond stretching vibrations of C₂HCu_n^0/-（n=1-4） occur red shifts compared to that of C₂H radical,while blue shifts of C-Cu stretching vibrations are found with the number of Cu atoms increasing in IR spectra.Based on the time-dependent density functional theory（TDDFT）,photoelectron spectra（PES） of the most stable anionic structures were simulated.更多还原