Benezene and NO on a Ru(001) surface: electronic structure and bonding

PAULA VERÓNICA JASEN; ESTELA ANDREA 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(001)–p(3x3)-4C6H6+ 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. We have confirmed that the more stable sites are hcp on the Ru for both benzene and NO co-adsorbates.