Benzene and NO on a Ru(0 0 1) surface: Electronic structure and bonding

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 Ru–N than Ru–C. 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.