CAJ | 학술논문

采用密度泛函理论的B3LYP和PBE1PBE方法,对IB金属小团簇与C2 H3自由基间的相互作用进行了研究。结果发现：C2 H3 M0/-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C2 H3 M0/-n (M=Cu、Ag、Au；n=1-3)的最稳定结构中,C2 H3自由基和金属团簇都作为整体单元存在。由于金属团簇与C2 H3自由基的相互作用,在红外吸收光谱中,C2 H3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(TD-DFT)计算,模拟了C2 H3 M-n (M=Cu、Ag、Au；n=1-3)最稳定结构的光电子能谱(PES)。
채용밀도범함이론적B3LYP화PBE1PBE방법,대IB금속소단족여C2 H3자유기간적상호작용진행료연구。결과발현：C2 H3 M0/-n (M=Cu、Ag、Au；n=1-3)최은정급기이구체적결구도상동,지시건장、건각유소불동。재C2 H3 M0/-n (M=Cu、Ag、Au；n=1-3)적최은정결구중,C2 H3자유기화금속단족도작위정체단원존재。유우금속단족여C2 H3자유기적상호작용,재홍외흡수광보중,C2 H3자유기중C=C、C-H건적신축진동발생료홍이,이수착단족중금속원자수목적증다,C=C건급C-H건적신축진동,홍이정도감소。기우함시밀도범함(TD-DFT)계산,모의료C2 H3 M-n (M=Cu、Ag、Au；n=1-3)최은정결구적광전자능보(PES)。
The interactions of C2 H3 radical with IB metal small clusters were studied based on the density functional theory (DFT)with B3LYP and PBE1PBE method.The results show that the most stable structures and isomers of C2 H3 M0/-n (M=Cu、Ag、Au;n=1-3)are the same but the bond lengths and bond angles are different.C2 H3 radical and IB metal clusters still maintain their integrities as structural units in the most stable structures of the C2 H3 M0/-n (M=Cu、Ag、Au;n=1-3)clusters.Due to the in-teraction of IB metal clusters with C2 H3 radical,both C=C and C-H bond stretching vibrations of C2 H3 M0/-n (M=Cu、Ag、Au;n=1-3)occur red shifts compared to that of C2 H3 radical,while red shifts decrease with the number of n increasing.Based on the time-dependent density functional theory (TD-DFT),photoelectron spectra (PES)of the most stable C2 H3 M-n (M=Cu、Ag、Au;n=1-3)structures were simulated.