C_2H自由基与Cu_n^(0/-)(n=1-4)团簇的相互作用研究  

Theoretical study on the interactions of C_2H radical with Cu_n^(0/-)(n=1-4)clusters

作　　者：徐秋红[1] 李大枝[1] 卞贺[1] 宋明芝[1] 张士国[1] 

机构地区：[1]滨州学院化学与化工系,滨州市材料化学重点实验室,山东滨州256603

出　　处：《计算机与应用化学》2014年第2期197-202,共6页Computers and Applied Chemistry

基　　金：山东省自然科学基金(ZR2010BL016);滨州学院科研基金项目(2012Y02)

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C_2H自由基间的作用进行了研究。结果表明:在C_2HCu_n^(0/-)(n=1-4)的最稳定结构中,C_2H自由基和Cu团簇都作为整体单元存在,Cu团簇与C_2H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C_2H自由基的相互作用,在红外吸收光谱中,C_2H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C_2HCu_n(n=1-4)阴离子最稳定结构的光电子能谱(PES)。The interactions of C2H radical with Cu（n=l-4） clusters were studied based on the density functional theory （DFT） with B3LYP, BP86 and PBE1PBE method. The results showed that C2H radical and Cun（n=l-4） clusters still maintain their integrities as structural units in the most stable structures of the C2HCu（n=l-4） clusters and Cu（n=l-4） clusters interacted with terminal C atom of the C2H radical. The natural vibration theory （NRT） and natural bond orbital CNBO） 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 C2HCun （n=l-4） occur red shifts compared to that of CH 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.

关 键 词：C2H自由基 铜团簇 相互作用 C2HCun 

分 类 号：O641[理学—物理化学]