Adsorption of O Atom on Ru Low Index and (1120),(1121) Stepped Surfaces

Abstract

The O-Ru low index surface systems and the Ru(1120), (1121) stepped surface ones were studied by means of the 5-parameter Morse potential theory. The interaction between an adatom and the surface cluster (5-MP), and the correlative data about the adsorption geometry, binding energy, eigenvibration, etc. were obtained, which agree well with the experimental and theoretical results. And what is more, this work predicted the adsorption of O atom on Ru(1121) stepped surface by the theoretical calculation and the inheritance and transformation of the vibration fingerprint property for atomic adsorption state. The factor has also considered that the O atom has the tendency to adsorb at 3-fold site on the HCP crystal.

Key words: O-Ru system, 5-parameter Morse potential, stepped surface, surface adsorption, vibration fingerprint, frequency

Cite this article

DIAO Zhao-Yu,PANG Xue-Hui^1,2,WANG Ze-Xin*,HAO Ce³. Adsorption of O Atom on Ru Low Index and (1120),(1121) Stepped Surfaces[J]. Acta Chimica Sinica, 2005, 63(17): 1581-1586.

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原子氧在Ru低指数面及(1120), (1121)台阶面上的吸附