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Adsorption energies and geometries of phenol on the ,,111... surface of nickel: An ab initio study L. Delle Site,1
 

Summary: Adsorption energies and geometries of phenol on the ,,111... surface of nickel: An ab initio study
L. Delle Site,1
A. Alavi,2
and C. F. Abrams1,
*
1
Max-Planck-Institute for Polymer Research, P.O. Box 3148, D-55021 Mainz, Germany
2
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
Received 14 January 2003; published 30 May 2003
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 com-
pared with the analogous case of benzene. Adsorption at the bridge site, with C-C bond along the 211
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.
DOI: 10.1103/PhysRevB.67.193406 PACS number s : 68.43. h, 31.15.Ar, 36.20. r, 61.25.Hq
I. INTRODUCTION
The interest in studying the interaction of molecules with
transition metal surfaces is usually associated with their cata-
lytic activity. Certainly this is an important aspect, and ben-

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry