Bonding and vibrations of CO molecules adsorbed at transition metal impurity sites on the MgO (001) surface. A density functional model cluster study

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