TY - JOUR
T1 - The determination of the local adsorption structure of SO2/Ni(111)
T2 - Multiple-scattering cluster studies
AU - Cao, S.
AU - Tang J-C, J-C
AU - Zhu, P.
AU - Wang, L.
PY - 2001/7/2
Y1 - 2001/7/2
N2 - 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 Ni(111). Our investigation confirms the flat-lying adsorption structure of SO2/Ni(111) and shows for the first time that the fcc threefold hollow site is the most preferable adsorption site. It has been that the O-S intramolecular bond length is elongated by 0.07 Å, the ∠OSO bond angle is reduced by 10° after adsorption and the adsorption height is 2.0±0.2 Å. Furthermore, R-factor analysis exhibits a local minimum in the vicinity of the fcc threefold hollow site, which is partly in agreement with the experimental result.
AB - 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 Ni(111). Our investigation confirms the flat-lying adsorption structure of SO2/Ni(111) and shows for the first time that the fcc threefold hollow site is the most preferable adsorption site. It has been that the O-S intramolecular bond length is elongated by 0.07 Å, the ∠OSO bond angle is reduced by 10° after adsorption and the adsorption height is 2.0±0.2 Å. Furthermore, R-factor analysis exhibits a local minimum in the vicinity of the fcc threefold hollow site, which is partly in agreement with the experimental result.
UR - http://www.scopus.com/inward/record.url?scp=0035796374&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/13/26/302
DO - 10.1088/0953-8984/13/26/302
M3 - Article
AN - SCOPUS:0035796374
SN - 0953-8984
VL - 13
SP - 5865
EP - 5874
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 26
ER -