Record number :
Title of article :
Structure of NO dimer monolayer on Rh(1 1 1)
Author/Authors :
T.Q. Wu، نويسنده , , P. Zhu، نويسنده , , Z.W. Jiao، نويسنده , , X.Y. Wang، نويسنده , , H.L. Luo، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
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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(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.
Keywords :
NO dimer monolayer , Molecular self-assembly , CASTEP , First-principle theory
Journal title :
Applied Surface Science
Link To Document :