caa a22 4500 606182225 CHVBK 20210128100814.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-015-0844-3 doi (NATIONALLICENCE)springer-10.1007/s10876-015-0844-3 A Density-Functional Study on the Adsorption of C2H Radical onto Small Silver Clusters [Elektronische Daten] [Qiu-Hong Xu, Da-Zhi Li, Shi-Guo Zhang] A calculation on the adsorption of C2H radical onto small silver clusters has been performed by using density functional theory. The calculated results show that Ag n 0/− (n=1-6) clusters and C2H radical prefer to remain as units in the most stable structures of (C2H)2Ag n 0/− (n=1-6) and C2HAg n 0/− (n=5, 6) clusters. The adsorption energies, vertical electron affinities, and the chemical hardness of the stable clusters show an obvious odd-even oscillation. Detailed natural resonance theory and natural bond order analyses show that the interaction between the C2H radical and the Ag n 0/− (n=1-6) clusters in the most stable structures are mainly ionic. The stretching vibration frequency of C≡C and C-H in the ground states of clusters occurs red shifts compared with that of the C2H radical. Springer Science+Business Media New York, 2015 Density functional theory nationallicence Adsorption nationallicence C2H radical nationallicence Silver clusters nationallicence Xu Qiu-Hong Binzhou Key Laboratory of Material Chemistry, Department of Chemical Engineering, Binzhou University, 256603, Binzhou, People's Republic of China aut Li Da-Zhi Binzhou Key Laboratory of Material Chemistry, Department of Chemical Engineering, Binzhou University, 256603, Binzhou, People's Republic of China aut Zhang Shi-Guo Binzhou Key Laboratory of Material Chemistry, Department of Chemical Engineering, Binzhou University, 256603, Binzhou, People's Republic of China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 529-539 1040-7278 26:2<529 2015 26 10876 https://doi.org/10.1007/s10876-015-0844-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-015-0844-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Xu Qiu-Hong Binzhou Key Laboratory of Material Chemistry, Department of Chemical Engineering, Binzhou University, 256603, Binzhou, People's Republic of China aut NATIONALLICENCE 700 1- Li Da-Zhi Binzhou Key Laboratory of Material Chemistry, Department of Chemical Engineering, Binzhou University, 256603, Binzhou, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Shi-Guo Binzhou Key Laboratory of Material Chemistry, Department of Chemical Engineering, Binzhou University, 256603, Binzhou, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 529-539 1040-7278 26:2<529 2015 26 10876