CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 1994, Vol. 11 ›› Issue (2): 203-211.

Previous Articles     Next Articles

THE SURFACE STRUCTURE CALCULATED OF CO ADSORBED ON THE TRANSITION METALS SURFACES WITH LOW ENERGY ELECTRON DIFFRACTION SPECTRA

Lan Tian, Xu Feng   

  1. Department on Material Science and Engineering, University Electronics Science and Technology, Chendu 610054
  • Received:1992-10-20 Revised:1993-08-19 Online:1994-06-25 Published:1994-06-25

Abstract: 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°.

Key words: transition metals, adsorbed CO, surface structure, LEED spectra