A density functional theory study of CF3CH2I adsorption and reaction on Ag(111)

Article ID	Journal	Published Year	Pages	File Type
5422851	Surface Science	2012	6 Pages	PDF

Abstract

âº The adsorption behaviors of CF3CH2I and CF3CH2 on Ag(111) were studied. âº Stable structures of CF3CH2 on Ag(111) are related with the orientation of F atoms. âº The density of states and charge density difference were analyzed. âº Transition states were calculated for CI and CF bond rupture of CF3CH2I on Ag(111).

Keywords

Density of states Charge density difference Density functional theory Ag(111)

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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A density functional theory study of CF3CH2I adsorption and reaction on Ag(111)

Authors

Bo-Tao Teng, Yue Zhao, Feng-Min Wu, Xiao-Dong Wen, Qiao-Ping Chen, Wei-Xin Huang,