Journal article
Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study
Physical review. B, v 67(19), pp 1934061-1934063
15 May 2003
Abstract
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.
Metrics
Details
- Title
- Adsorption energies and geometries of phenol on the (111) surface of nickel: An ab initio study
- Creators
- L Delle SiteA Alavi - University of CambridgeC F Abrams - Max Planck Institute for Polymer Research
- Publication Details
- Physical review. B, v 67(19), pp 1934061-1934063
- Publisher
- Amer Physical Soc
- Number of pages
- 3
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000183380000021
- Scopus ID
- 2-s2.0-85039023625
- Other Identifier
- 991019173789304721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter