Open AccessTHE LOCAL ADSORPTION STRUCTURE OF SO2/Ni(111):THEMULTIPLE-SCATTERING CLUSTER STUDIES
Author(s) -
Song Cao,
Jiancheng Tang,
Lei Wang,
Ping Zhu
Publication year - 2001
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.50.1756
Subject(s) - adsorption , xanes , bond length , cluster (spacecraft) , materials science , intramolecular force , extended x ray absorption fine structure , scattering , x ray absorption fine structure , absorption (acoustics) , local structure , small angle x ray scattering , molecular physics , crystallography , spectral line , absorption spectroscopy , atomic physics , analytical chemistry (journal) , chemistry , crystal structure , spectroscopy , optics , physics , stereochemistry , organic chemistry , quantum mechanics , astronomy , computer science , programming language , composite material
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.