Abstract
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(111) 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(111) is not unique because five models possibly exist. At this time, NO is a dimer, not two monomers. The best ones are the NN bond in the NO dimer parallel to the surface in fcc-hollow and hcp-hollow sites.
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