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THE SURFACE STRUCTURE CALCULATED OF CO ADSORBED ON THE TRANSITION METALS SURFACES WITH LOW ENERGY ELECTRON DIFFRACTION SPECTRA
Lan Tian, Xu Feng
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    1994, 11 (2): 203-211.  
Abstract280)      PDF (543KB)(1082)      
This paper studied the sarface structure of CO molecules adsorbed on the transition metals surfaces by Low-energy electron diffraction spectra. It is shown that for CO/Ni {100}, the atomic layer distances dNi-C=0.1810±0.0001nm, dC-O=0.1090±0.0001nm; the CO molecule bond length lC-O=0.1150nm, and the tilted angle β=18.59°±0.15°, and that the structure Parameters are close to the figure in Ni(CO)4, It is found that tbr CO/Rh{111}, the atomic layer distanes dRh-C=0.1950±0.0001nm, dC-O=0.105±0.002nm, the CO molecule bond length lC-O=0.1170nm, the tilted angle β=26.18°±2.2ånd that the structure parameters are close to the figure in Rh2(CO)8. It is also found that for CO/Cu{100}, the atomic layer distances dCu-C=0.192±0.002nm, dC-O=0.1063±0.0001nm; the CO molecule bond length lC-O=0.1129nm,the tilted angle β=19.69°±0.15°; for CO/Pd{100}, the atomic layer distances dPd-C=0.157±0.003nm, dC-O=0.1126±0.0004nm; the CO molecule bond length lC-O=0.1129nm, the tilted angle β=4.18°±2.2°. And for CO/Ti{0001}, the atomic layer distances dTi-C=0.195±0.003nm,dC-O=0.1191±0.0001nm; the CO molecule bond length lC-O=0.1129nm, and the tilted angle β=7.63°±0.15°.
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