Open AccessSTRUCTURE DETERMINATION OF HCOO-Cu(110) BY MULTIPLE SCATTERING CLUSTER METHOD
Author(s) -
唐景昌,
付送保,
季红,
陈一兵
Publication year - 1992
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.41.968
Subject(s) - formate , formic acid , cluster (spacecraft) , bond length , xanes , materials science , molecule , scattering , adsorption , x ray photoelectron spectroscopy , spectral line , crystallography , chemistry , catalysis , crystal structure , nuclear magnetic resonance , optics , physics , organic chemistry , computer science , programming language , astronomy
Using the multiple scattering cluster method (MSC), we have calculated the oxygen K-edge NEXAFS spectra of formate molecule which is the intermediate in the catalytic decomposition of formic acid over Cu(110) surface. The calculation shows that the formate is adsorbed at the short-bridge site of Cu(110) surface, the bond-lengths LC-0 and LCu-o are 1.26±0.01? and 1.975±0.02? respectively, the O-C-O bond angle is in the range of 130°-134°. This result agrees with that of photoelectron diffraction, and demonstrates that the multiple scattering cluster method is an effective one for the surface structure determination.