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Date of Publication:2022-10-10

Journal:Acta Chemical Sinica

Volume:63

Issue:17

Page Number:1581-1586

ISSN No.:0567-7351

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

CN No.:31-1320

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.

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