Benzene and NO on a Ru(0 0 1) surface: Electronic structure and bonding |
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Authors: | Paula V. Jasen |
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Affiliation: | Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca 8000, Argentina |
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Abstract: | We have theoretically studied the co-adsorption of benzene and NO on a Ru surface. The calculations were performed using the atom superposition and electron delocalisation-tight-binding (ASED-TB) method. We have modelled the Ru(0 0 1)-p(3 × 3)-4C6D6 + 2NO co-adsorbed layer from experimental data.We have confirmed that the more stable sites are hcp on the Ru for both benzene and NO co-adsorbates.The NO states are more stabilized in the co-adsorbed system. There is more bonding between RuN than RuC. We have described an important interaction of on H (from benzene) and the O (from a close NO). That results explain previous experimental reports and confirm suggested direct interaction. |
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Keywords: | Benzene Nitric oxide Ruthenium Theoretical calculation Electronic structure |
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