Structure of NO dimer monolayer on Rh(1 1 1)

The first-principle technique has been employed to determine the structure of the NO dimer, the NO dimer molecular chain, the NO monolayer, and the (NO)2/Rh(1 1 1) system. Their potential structures have also been proposed. CASTEP calculation shows that the NO dimer and the monolayer are both self-assembly systems. The model of the NO dimer monolayer on Rh(1 1 1) is not unique because five models possibly exist. At this time, NO is a dimer, not two monomers. The best ones are the Nsingle bondN bond in the NO dimer parallel to the surface in fcc-hollow and hcp-hollow sites.