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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents



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ID: 42919.0, MPI für Polymerforschung / MPI Polymerforschung
Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study
Authors:Delle Site, L.; Alavi, A.; Abrams, C. F.
Language:English
Date of Publication (YYYY-MM-DD):2003
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Volume:67
Issue / Number:19
Sequence Number of Article:193406
Review Status:not specified
Audience:Not Specified
Abstract / Description: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.
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
External Affiliations:Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
Identifiers:LOCALID:P-03-39
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