THE CO-ADSORPTION OF BENZENE ANDCOONCo(0001)

Estela A. González, Paula V. Jasen, Jorge Pierini, Graciela Brizuela and Alfredo Juan ()
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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

Surface Review and Letters (SRL), 2009, vol. 16, issue 05, 749-755

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.

Keywords: DFT; benzene; co-adsorption; electronic structure (search for similar items in EconPapers)
Date: 2009
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DOI: 10.1142/S0218625X09013104

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