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Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons47767

Delle Site,  L.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons47555

Abrams,  C. F.
MPI for Polymer Research, Max Planck Society;

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Zitation

Delle Site, L., Alavi, A., & Abrams, C. F. (2003). Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study. Physical Review B, 67(19): 193406.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000F-62FD-F
Zusammenfassung
The adsorption of a phenol molecule on a Ni(111) surface is studied by employing an ab initio DFT approach. Adsorption energies and geometries at each surface high symmetry site are determined and compared with the analogous case of benzene. Adsorption at the bridge site, with C-C bond along the [(2) over bar 11] direction, is found to be the most energetically favorable. Application of the current results to a multiscale modeling of polycarbonates interacting with a metal surface is briefly discussed.