Bonding and Coupling of C sub 1 Fragments on Metal Surfaces,

Abstract

The bonding and reactivity of CH3, CH2, and CH fragments to Ti(0001), Cr(110) and Co(0001) metal surfaces is examined with extended Huckel, band calculations on two dimensional slabs of metal and adsorbate. A local chemical viewpoint is sought through fragment analyses, decompositions of the density of states and overlap population studies. All fragments tend to restore their missing C-H bonds when bound to these surfaces - CH3 prefers the on-top, CH2 the bridging and CH the capping geometry. CH3 anchors more strongly to the on-top site of a metal surface of high d band.

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Document Details

Document Type
Technical Report
Publication Date
Jul 01, 1987
Accession Number
ADA184186

Entities

People

  • Chong Zheng
  • Roald Hoffman
  • Yitzhak Apeloig

Organizations

  • Cornell Laboratory of Atomic and Solid State Physics

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkenes
  • Bonding
  • Carbon Monoxide
  • Catalysis
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemical Synthesis
  • Chemistry
  • Crystal Structure
  • Desorption
  • Dielectric Gases
  • Electrons
  • Fermi Levels
  • Materials Science
  • New York
  • Solid State Physics
  • Two Dimensional

Fields of Study

  • Physics

Readers

  • Economics
  • Quantum Chemistry