alexa A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Our Group organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Recommended Conferences

Frontiers in Catalysis and Chemical Engineering

Amsterdam, Netherlands

Advances in Materials Science and Engineering

Amsterdam, Netherlands
A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

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.

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

  • Share this page
  • Facebook
  • Twitter
  • LinkedIn
  • Google+
  • Pinterest
  • Blogger
Top