A density functional model cluster study of CO adsorbed on a MgO(001) surface has been carried out in order to accurately estimate bonding and vibrational parameters of the adsorption complex and to make a thorough analysis of the observables. Computed data for extended stoichiometric cluster models
A cluster model study for Li KVV transitions on a Cu (001) surface
β Scribed by Takeshi Noro; Hiroya Yamagishi; Eisaku Miyoshi
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 351 KB
- Volume
- 261
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
To elucidate the assignment of the Li KVV Auger transitions on the adsorption of Li on a Cu surface, we performed cluster model calculations, which include multiconfiguration self-consistent field and multireference single and double excitation configuration interaction calculations. The calculations showed that the peak at 49 eV is assigned to doubly ionized states from diffuse free-electron-like orbitals and the peak at 46 eV is due to doubly ionized states from a diffuse free-electron-like orbital and a localized Cu 3d orbital.
π SIMILAR VOLUMES
The dependence of the vibrational stretching frequency, toe, of CO adsorbed on compressed or expanded Cu(lO0) layers has been studied theoretically by means of ab initio cluster model wavefunctions. It is found that even moderate changes in the surface distances result in measurable shifts in toe(CO
We have performed first-principles calculations for the electronic structures of Ni 1--x Pd x / Cu 3 Au(001), interfacing at Cu layer by use of the all-electron full-potential linearized augmented plane wave (FLAPW) method, within the generalized gradient approximation (GGA). Ni/Cu(001) with the sam