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发表时间：2022-10-10

发表刊物：Acta Chemical Sinica

卷号：63

期号：17

页面范围：1581-1586

ISSN号：0567-7351

关键字："Ru; O-Ru system; 5-parameter Morse potential; stepped surface; surface adsorption; vibration fingerprint; frequency"

CN号：31-1320

摘要：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.

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