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Initial adsorption of water molecule on HfC and TaC (001) surfaces from density-functional study

✍ Scribed by Liu, Dongliang; Deng, Jianguo; Jin, Yongzhong

Book ID
122327567
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
667 KB
Volume
290
Category
Article
ISSN
0169-4332

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Adsorption of CO molecules on a MgO(001)
Adsorption of CO molecules on a MgO(001) surface. Model cluster density functional study employing a gradient-corrected potential
✍ 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