Ethylidyne on the Rh(100) surface: A theoretical investigation

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  • B. Schiøtt
  • R. Hoffmann, Cornell University, United States
  • M.K. Awad, Case Western Reserve University, United States
  • Alfred B. Anderson, Case Western Reserve University, United States
The bonding of ethylidyne (CCH) on the Rh(100) surface is analyzed by using the extended Hückel tight-binding approach and also the ASED-MO theory with cluster models. The relative stabilities for ethylidyne bound at the on-top, bridging, and the 4-fold hollow sites of Rh(100) are discussed and compared with the well-characterized geometry of ethylidyne in the 3-fold hollow site of the Rh(111) surface. The theoretical indicators of bonding support the experimental assignment of a 4-fold hollow site for CCH. In this geometry, the e orbitals of ethylidyne interact most with the surface, resulting in a better rhodium-carbon bond and a stronger carbon-carbon bond. A comparison is made between the bonding of ethylidyne to discrete transition-metal fragments and to the Rh(100) and Rh(111) surfaces. A 4-fold site certainly has the appropriate orbitals to bind strongly a CR fragment.
Original languageEnglish
Pages (from-to)806-816
Number of pages11
Publication statusPublished - 1990

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