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

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-62FD-F Version Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-62FE-D
Genre: Journal Article

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 Creators:
Delle Site, L.1, Author           
Alavi, A., Author
Abrams, C. F.1, Author           
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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 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.

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Language(s): eng - English
 Dates: 2003
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 42919
Other: P-03-39
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Title: Physical Review B
  Alternative Title : Phys. Rev. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 67 (19) Sequence Number: 193406 Start / End Page: - Identifier: -