Cluster molecular-orbital study of the chemisorption of a water molecule on ruthenium(001)
β Scribed by Badal C Khanra
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 287 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Molecular oxygen chemisorption on copper clusters has been studied using a jellium description of the clusters. Calculations were performed in the framework of the local spin density approximation and the density was expanded according to the MO-LCAO method. To evaluate the applicability of this app
A theory is proposed to obtain a realistic description of a large cluster in problems involving chemisorption and similar surface phenomena.
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