Benzene and NO on a Ru(001) Surface Electronic Structure and Bonding

PAULA V. JASEN; ESTELA A. GONZALEZ; ALFREDO JUAN; GRACIELA BRIZUELA

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Año: 2006 vol. 252 p. 2108 - 2114

0169-4332

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(3x3)–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.