Adsorption of Benzene on Copper, Silver, and Gold Surfaces
The adsorption of benzene on the Cu(111), Ag(111), Au(111), and Cu(110) surfaces at low coverage is modeled using density-functional theory (DFT) using periodic-slab models of the surfaces as well as using both DFT and complete-active-space self-consistent field theory with second-order M-r-Plesset...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2006
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| Online Access: | http://pubs.acs.org/journals/jctcce/index.html http://hdl.handle.net/20.500.11937/9502 |