alexa A Density-Functional Study on the Interaction of C 2 H Radical with Silver Clusters Ag n 0/- (n =1–4) | OMICS International | Abstract
ISSN: 2157-7048

Journal of Chemical Engineering & Process Technology
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Research Article

A Density-Functional Study on the Interaction of C 2 H Radical with Silver Clusters Ag n 0/- (n =1–4)

Xu Qiu-Hong*, Li Da-Zhi, Song Ming-Zhi and Zhang Shi-Guo
Binzhou Key Laboratory of Material Chemistry, Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou 256603, P.R. China
Corresponding Author : Xu Qiu-Hong
Binzhou Key Laboratory of Material Chemistry
Department of Chemistry and Chemical Engineering
Binzhou University, Binzhou 256603, P.R. China
E-mail: [email protected]
Received July 11, 2013; Accepted September 20, 2013; Published September 23, 2013
Citation: Qiu-Hong Xu, Da-Zhi Li, Ming-Zhi S, Shi-Guo Z (2013) A Density- Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4). J Chem Eng Process Technol 4:173. doi:10.4172/2157-7048.1000173
Copyright: © 2013 Qiu-Hong Xu, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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Abstract

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.
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