Journal du génie chimique et de la technologie des procédés
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A Density-Functional Study on the Interaction of C₂H Radical with Silver Clusters Ag_n ^0/- (n =1–4)

Xu Qiu-Hong, Li Da-Zhi, Song Ming-Zhi and Zhang Shi-Guo

The interaction between C2H radical and silver clusters Agn0/-(n=1-4) has been studied based on a systematic density functional theory (DFT) investigation. The DFT calculated results show that C2H radical inclines to interact with silver clusters Agn0/-(n =1-4) as an integrity in the most stable structures of C2HAgn0/-(n=1-4) rather than being divided by Agn clusters. The Agn0/-(n =1-4) clusters remain their structural integrities as units in the ground states of C2HAgn0/-(n=1-4). Detailed natural resonance theory (NRT) and natural bond order analyses show that the interaction between the C2H radical and the Agn0/-(n =1–4) in the most stable structures of C2HAgn 0/-(n = 1–4) are mainly ionic. Compared with that of C2H radical and the Aun0/-(n = 1–4), the electronic component in C2HAgn0/-(n = 1-4) increased due to the strong relativistic effects of Au. The stretching vibrational frequencies of C≡C and C–H in the ground states of C2HAgn0/-(n =1–4) occur red shifts compared with those of the C2H radical due to the interaction between the Agn0/- clusters and C2H radical. The photoelectron spectra (PES) of the most stable structures of C2HAgn0/-(n=1–4) have been simulated to facilitate their future experimental characterizations.