PHYS 465 |
| The adsorption of CCl4 on Ag(111) surface has been investigated within the framework of density functional theory. CCl4 adsorption is studied with a (3x3) adsorption structure. All the possible adsorption structures are studied, and the most stable adsorption structure is for CCl4 site with one Cl atom down on a 3-fold hollow site on Ag(111) surface. The adsorption is very weak with the adsorption energy of only about -0.1 eV, and the adsorption energy is inverse proportional to the coverage of CCl4. The interaction between Ag surface and CCl4 is the overall interaction between the non-bonding p states on Cl and Ag surface d states and sp states. |
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PHYS Poster Session - Nanostructured Materials and Nanophotonics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster
Division of Physical Chemistry |