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THE CO-ADSORPTION OF BENZENE ANDCOONCo(0001)

Author

Listed:
  • ESTELA A. GONZÁLEZ

    (Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina)

  • PAULA V. JASEN

    (Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina)

  • JORGE PIERINI

    (Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina)

  • GRACIELA BRIZUELA

    (Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina)

  • ALFREDO JUAN

    (Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (8000), Argentina)

Abstract

The co-adsorption of carbon monoxide and benzene onCo(0001)has been studied using density functional calculations. We used the ordered$(\sqrt 7 \times \sqrt 7\/)\ R19^{\circ}$surface unit cell. A comparison of the co-adsorption withCOand benzene two-dimensional networks is also given. The electronic structure reveals that theCOorbitals interact with benzene andColayer. Regarding the bonding, theCo–Cooverlap population decrease 18% after benzene adsorption and increase a little afterCOadsorption with a net 14.6% decrease in the co-adsorption system. TheCO–benzene interaction is shown by the changes in theC–O(CO) andC–H(benzene) bonds.

Suggested Citation

  • Estela A. González & Paula V. Jasen & Jorge Pierini & Graciela Brizuela & Alfredo Juan, 2009. "THE CO-ADSORPTION OF BENZENE ANDCOONCo(0001)," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 16(05), pages 749-755.
  • Handle: RePEc:wsi:srlxxx:v:16:y:2009:i:05:n:s0218625x09013104
    DOI: 10.1142/S0218625X09013104
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