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  • CAO PEI-LIN  (2)
  • Unknown  (2)
  • 1985-1989  (2)
  • 1
    Online Resource
    Online Resource
    INVESTIGATION OF CO AND NO CHEMISORPTION ON THE Ⅷ GROUP TRANSITION METAL SURFACE BY Xα-DV METHOD(Ⅰ)——ELECTRONIC STRUCTURE OF CHEMISOPTION OF CO ON Rh(111) SURFACE
    Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences ; 1985
    In:  Acta Physica Sinica Vol. 34, No. 10 ( 1985), p. 1299-
    Details
    In: Acta Physica Sinica, Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences, Vol. 34, No. 10 ( 1985), p. 1299-
    Abstract: In this paper, the electronic structure of chemisorption of CO on Rh(lll) surface (θ≤l/3) has been calculated by the method of the self-consistent Hartree-Fock-Slater molecular cluster. The variation of the energy levels and total energy with respect to the vertical distance of the CO molecule above this surface is obtained. The optimized bond distance determined from the total energy curve is 1.85 ?, which is quite close to experimental result 1.95±0.1?. The binding energy is 0.98 eV, which is smaller than the experimental adsorption energy of 1.3 eV. The total density of states with above bond distance is calculated and it is in good agreement with the UPS result considering final state and relaxation effect. The bonding and antibonding character for the CO valence level have also been studied by analysis of the variations of the molecular eigenvalues when the CO molecule approaches the surface. The charge transfer for CO chemisorption on transition metal Rh is investigated through a Milliken population analysis and the analysis of coefficients of cluster wavefunction which is expanded by using CO molecular wavefunction. This charge transfer causes the activation of absorbed CO molecules.
    Type of Medium: Online Resource
    ISSN: 1000-3290 , 1000-3290
    URL: Journal
    URL: Article
    DOI: 10.7498/aps
    DOI: 10.7498/aps.34.1299
    Language: Unknown
    Publisher: Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
    Publication Date: 1985
    Location Call Number Limitation Availability
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    Online Resource
  • 2
    Online Resource
    Online Resource
    INVESTIGATION OF CO AND NO CHEMISORPTION ON THE Ⅷ GROUP TRANSITION METAL SURFACE BY Xα-DV METHOD(Ⅱ)——CHEMISORPTION OP NO ON PD(111) SURFACE
    Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences ; 1985
    In:  Acta Physica Sinica Vol. 34, No. 10 ( 1985), p. 1306-
    Details
    In: Acta Physica Sinica, Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences, Vol. 34, No. 10 ( 1985), p. 1306-
    Abstract: The Chemisorption of NO on Pd (111) surface is calculated using Xα-DV method. It's electronic structure, including spectrum of the ground state valence levels, density of states, and the charge transfer between adsorbate and substrate, is obtained. The interaction between adsorbed NO molecules is included in our calculations. The results of DOS are in good agreement with UPS, supporting the LEBD structural analysis, and the adsorption height is determined to be 1.27 ?. Our theoretical results have verified that the interaction between NO is rather important in the chemisorption of NO on Pd surfaces. The activation of adsorbed NO on Pd(lll) is discussed. It is evident from our results that the charge transfer between adsorbed NO and substrate is similar to CO adsorption on transition metal. Finally, we found that the adsorption of NO does not significantly affect the valence band of Pd.
    Type of Medium: Online Resource
    ISSN: 1000-3290 , 1000-3290
    URL: Journal
    URL: Article
    DOI: 10.7498/aps
    DOI: 10.7498/aps.34.1306
    Language: Unknown
    Publisher: Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
    Publication Date: 1985
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
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