Theoretical Analyses of Clusters Cun,Agn,Aun(n=2,3,4)

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (2): 260.

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Theoretical Analyses of Clusters Cu_n,Ag_n,Au_n(n=2,3,4)

LIU Han-Xing, ZNANG Han-Lin, OUYANG Shi-Xi, YUAN Run-Zhang

Advanced Materials Research Institute, Wuhan University of Technology, Wuhan, 430070

Received:1994-03-03 Revised:1994-11-25 Online:1995-02-24 Published:1995-02-24

Abstract

Abstract: Atomic orbital interactions of clusters Cu_n,Ag_n,Au_n(n=2,3,4) were analyzed with DV-X_amethod The results showed that the interactions vary with the geometry of clusters.The ionization potentials of clusters are investigated by using the transition-state procedure,and the calculating results for Ag_nare in agreement with the experimental values,however,there are some deviations between them for Au_n,due to the larger relativistic effect of Au_n.

Key words: Cluster, Ionization potentials, Orbital interaction, Electronic structure

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LIU Han-Xing, ZNANG Han-Lin, OUYANG Shi-Xi, YUAN Run-Zhang. Theoretical Analyses of Clusters Cu_n,Ag_n,Au_n(n=2,3,4)[J]. Chem. J. Chinese Universities, 1995, 16(2): 260.

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Theoretical Analyses of Clusters Cu_n,Ag_n,Au_n(n=2,3,4)

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