采用密度泛函理论的B3LYP和PBE1PBE方法,对IB金属小团簇与C2H3自由基间的相互作用进行了研究.结果发现:C2H3M0/-n(M=Cu、Ag、Au;n=1-3)最稳定及其异构体的结构都相同,只是键长、键角有所不同.在C2H3M0/-n(M=Cu、Ag、Au;n=1-3)的最稳定结构中,C2H3自由基和金属团簇都作为整体单元存在.由于金属团簇与C2H3自由基的相互作用,在红外吸收光谱中,C2H3自由基中C=C、C-H键的伸缩振动发生了红移,而随着团簇中金属原子数目的增多,C=C键及C-H键的伸缩振动,红移程度减小.基于含时密度泛函(TDDFT)计算,模拟了C2H3M-n(M=Cu、Ag、Au;n=1-3)最稳定结构的光电子能谱(PES). The interaction between IB metal clusters and C2H3 free radicals has been studied by using density functional theory (B3LYP) and PBE1PBE methods. The results show that: C2H3M0 / -n (M = Cu, Ag, Au; ) Is the most stable and its isomers have the same structure but different bond length and bond angle.In the most stable structure of C2H3M0 / -n (M = Cu, Ag, Au; n = 1-3), C2H3 Both free radicals and metal clusters exist as integral units.Because of the interaction between metal clusters and C2H3 radicals, the stretching vibration of C = C and CH bonds in the C2H3 radical undergoes a red shift in the infrared absorption spectrum, The number of metal atoms in the clusters increases, the stretching vibration of C = C bonds and CH bonds decreases, and the red-shift degree decreases. Based on the time-dependent density functional theory (TDDFT) calculations, the C2H3M- Au; n = 1-3) The most stable structure of photoelectron spectroscopy (PES).