Accession Number : ADA184186

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

Corporate Author : CORNELL UNIV ITHACA NY LAB OF ATOMIC AND SOLID STATE PHYSICS

Personal Author(s) : Zheng,Chong ; Apeloig,Yitzhak ; Hoffman,Roald

PDF Url : ADA184186

Report Date : Jul 1987

Pagination or Media Count : 17

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.

Descriptors :   *CHEMICAL BONDS, CHROMIUM, COBALT, HYDROCARBONS

Subject Categories : Inorganic Chemistry
      Organic Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE