Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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The Adsorptions and Configurations of CO Molecules on W (110) and W (100) Surface: Molecular Orbital Theory

  • Choe, Sang-Joon (Department of Advanced Material Chemistry, Institute of Basic Science, Inje University) ;
  • Kang, Hae-Jin (Department of Advanced Material Chemistry, Institute of Basic Science, Inje University) ;
  • Park, Dong-Ho (Department of Advanced Material Chemistry, Institute of Basic Science, Inje University) ;
  • Huh, Do-Sung (Department of Advanced Material Chemistry, Institute of Basic Science, Inje University) ;
  • Lee, Soon-Bo (Department of Chemistry, Science Campus, Sungkyunkwan University)
  • Published : 2004.09.20
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Abstract

The adsorption and configuration of CO molecules adsorbed on W (110) and W (100) surfaces have been calculated by the atomic superposition and electron delocalization molecular orbital (ASED-MO) method. Referred to as the ASED-MO method, it has been used in the present study to calculate the geometries, binding energies, vibrational frequencies, orbital energies, reduced overlap population (ROP), and charges. From these results adsorption properties of ${\alpha}$-state and ${\beta}$-state were deduced. The calculated binding energies are in good agreement with the experimental result. On the W (110), the calculated average binding energies are 2.56 eV for the end-on configuration and 3.20 eV for the lying-down configuration. Calculated vibrational frequency is 1927 $cm^{-1}$ at a 1-fold site and 1161 $cm^{-1}$ at a long-bridge (2) site. These results are in reasonable agreement with experimental values. On the W(100) surface, calculated average binding energies of the end-on and the lying-down are 2.54 eV and 4.02 eV respectively. The differences for binding energy and configuration on the surfaces are explained on the basis of surface-atom coordination and atom-atom spacing. In the favored lyingdown CO configuration on the W(110) and W(100) surfaces, 4 ${\sigma}$ and 1 ${\pi}$ donation interactions, coupled with the familiar 5 ${\sigma}$ donation to the surfaces and back-donations to the CO 2 ${\pi}^{\ast}$ orbital, are responsible for adsorption to the surface.

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References

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