C2Hn Fragments on Metal Surfaces.

Abstract

The chemisorption of an acetylene (HCCH), a vinylidene (CCH2) and an ethylidyne (CCH3) on metal surfaces, especially Pt(111) is analyzed in some detail, with an emphasis on the electronic rearrangements ensuing. The bonding is described in terms of semi-localized states, in turn obtained via a deconvolution of the total density of states into fragment orbitals of the hydrocarbon and the surface. The geometrical choices made by the various fragments on surfaces are analyzed by simple perturbation theory. It is found that in general the bonding within both the hydrocarbon fragment and the surface is dramatically weakened, as indicated by the changes in overlap populations that result. The more surface atoms are involved in anchoring the adsorbate, the weaker the bonding within the surface becomes. A non-dissociative chemisorption is the result of a compromise and its operative when the price of the binding energy is evenly distributed over the loss of bonding within the adsorbate and the surface.

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Document Details

Document Type
Technical Report
Publication Date
Feb 22, 1985
Accession Number
ADA151474

Entities

People

  • J. Silvestre
  • Ryan Hoffmann

Organizations

  • Cornell Laboratory of Atomic and Solid State Physics

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Atomic Orbitals
  • Band Theory Of Solids
  • Carbon Carbon Composites
  • Chemistry
  • Computational Science
  • Conductive Polymers
  • D Band
  • Electron Density
  • Electrons
  • Energy Bands
  • Fermi Levels
  • Geometry
  • Materials Science
  • Molecules
  • Solid State Physics
  • Transition Metals
  • Two Dimensional

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  • Electrochemical Engineering/ Fuel Cell Technologies
  • Molecular Photonics/Laser Physics
  • Quantum Chemistry

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