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FTIR Spectroscopic and Density Functional Model Cluster Studies of Methane Adsorption on MgO

✍ Scribed by Ferrari, A. M.; Huber, S.; Knözinger, H.; Neyman, K. M.; Rösch, N.

Book ID
125522906
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
101 KB
Volume
102
Category
Article
ISSN
0022-3654

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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 Rösch 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 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