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THE LOCAL ADSORPTION STRUCTURE OF SO2/Ni(111):THEMULTIPLE-SCATTERING CLUSTER STUDIES

CAO SONG TANG JING-CHANG WANG LEI ZHU PING

THE LOCAL ADSORPTION STRUCTURE OF SO2/Ni(111):THEMULTIPLE-SCATTERING CLUSTER STUDIES

CAO SONG, TANG JING-CHANG, WANG LEI, ZHU PING
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  • Abstract views:  2191
  • PDF Downloads:  681
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  • Received Date:  14 January 2001
  • Accepted Date:  05 March 2001
  • Published Online:  20 September 2001

THE LOCAL ADSORPTION STRUCTURE OF SO2/Ni(111):THEMULTIPLE-SCATTERING CLUSTER STUDIES

  • 1. 浙江大学物理系和硅材料科学国家重点实验室,杭州310027

Abstract: The multiple-scattering cluster (MSC) method has been used to calculate the sulphur 1s near edge X-ray absorption fine structure of SO2 adsorbed on the Ni(111). The local adsorption structure of SO2/Ni(111) was determined by a direct comparison between MSC calculation and the experimental NEXAFS spectra. This study confirms the flat-lying structure and shows that the fcc three-fold hollow site is the most preferable adsorption site.It has been shown that the O—S intramolecular bond length is elongated by (0.007±0.002)nm,∠OSO bond angle is reduced by 10° after adsorption,and the adsorption heihgt is (0.20±0.02)nm.

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