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Periodic Density Functional LDA and GGA Study of CO Adsorption at the (001) Surface of MgO

✍ Scribed by Snyder, James A.; Alfonso, Dominic R.; Jaffe, John E.; Lin, Zijing; Hess, Anthony C.; Gutowski, Maciej


Book ID
121391399
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
61 KB
Volume
104
Category
Article
ISSN
0022-3654

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Adsorption of CO molecules on a MgO(001)
✍ Konstantin M. Neyman; Sergey Ph. Ruzankin; Notker RΓΆsch πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 814 KB

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