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《Journal of Inner Mongolia Normal University(Natural Science Edition)》 2012-03
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Density Functional Theory Study about Difluorocarbene Adsorption on Au Clusters

WANG Na1,LIU Zi-zhong1,JIANG Ya-jun1,CUI Wen-ying1,LIU Dong-sheng2,GE Xiang-wei2(1.College of Chemistry and Environment Science,Inner Mongolia Normal University,Hohhot 010022,China; 2.College of Computer and Information Engineering,Inner Mongolia Normal University,Hohhot 010022,China)  
The adsorption behaviors of difluorocarbene on Au-n(n=1-5) clusters and anionic,neutral,cationic Au3 clusters are systematically investigated by Density Functional Theory(DFT).The adsorption of CF2 on the Au-n(n=1-5) clusters manifests that the Au and C are in the same plane,has formed Au-C bond,and are chemical adsorption.The adsorption energy of the clusters are tend to decrease with the increasing of Au atom number.The adsorption effect becomes weaken due to the size of Au-clusters expanding.The adsorption energies in odd-numbered AunCF-2 clusters are relatively higher than that in adjacent even-numbered AunCF-2 clusters.This odd-even oscillation is observed in the variations of C-F bond-lengths,too.The gaps between LUMO and HOMO orbits of CF2Au-n clusters decrease with the Au atom n increasing.The adsorption is the first for the CF2:on Au-3,the second on the Au+3,for the last on Au3.The trend of the C-F bond lengths for CF2:adsorption on Au-3,Au+3,and Au3 is similar to that of the adsorption.The charge of Au clusters plays an important role in adsorption of CF2:on Au3 clusters,CF2:is activated on Au-3 and Au+3.
【Fund】: 国家自然科学基金资助项目(21063009)
【CateGory Index】: O641.1
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