Photoelectron Spectroscopy of CoC2H2鈥?/sup> and Density Functional Study of ConC2H2 (n = 1鈥?) Anion and Neutral Clusters

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• 作者：Jinyun Yuan ; Gao-Lei Hou ; Baocheng Yang ; Hong-Guang Xu ; Wei-Jun Zheng
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：August 28, 2014
• 年：2014
• 卷：118
• 期：34
• 页码：6757-6762
• 全文大小：245K
• ISSN：1520-5215

文摘

The anionic and neutral Co_nC₂H₂ (n = 1鈥?) clusters were investigated using anion photoelectron spectroscopy and density functional calculations. The adiabatic detachment energies and vertical detachment energies of Co_nC₂H₂^{鈥?/sup> (n = 1鈥?) were determined. Our results show that the most stable geometries of anionic Co_nC₂H₂鈥?/sup> (n = 1鈥?) and neutral Co_nC₂H₂ (n = 1鈥?) are composed of Co_nC₂H clusters adsorbing a hydrogen atom on the top or bridge sites of Co_n, whereas Co₃C₂H₂鈥?/sup> consists of a five-member ring of Co₃C₂ carbide adsorbing two hydrogen atoms on two bridge sites of Co₃. The reaction mechanisms show that the inserted isomer HCoC₂H can convert into the vinylidene complex Co鈺怌鈺怌H₂ via a side-on isomer M-畏2-(C₂H₂).}