Adsorption energies and geometries of phenol on the (111) surface of nickel: Anab initiostudy

L. Delle Site, A. Alavi, C. F. Abrams
2003 Physical Review B (Condensed Matter)  
The adsorption of a phenol molecule on a Ni͑111͒ 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 11͔ 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 fatcat:yvsyzdq3drfy7dmvt5db4ujeim