TY - JOUR
T1 - CO adsorption on the (001) surface of MgO
T2 - a comparison of Hartree-Fock and local density functional results
AU - Pacchioni, Gianfranco
AU - Neyman, Konstantin M.
AU - Rosch, Notker
N1 - Funding Information:
This work was supported in part by the Italian CNR, by the Deutsche Forschungsgemeinschaft (SFB 338) and by the Fonds der Chemischen Industrie. GP and KMN also thank the Alexander von Humboldt Foundation for research fellowships.
PY - 1994
Y1 - 1994
N2 - Hartree-Fock (HF) and local density functional (LDF) methods are applied to the study of the adsorption of CO to the (001) surface of MgO. The dependence of the chemisorption properties on the cluster size is studied; to this end adsorption at finite clusters and periodic slabs was considered. Both methods indicate a largely electrostatic MgO-CO bond. The HF results, however, show a more rapid convergence with cluster size than the LDF ones. This is connected to the more covalent description of the MgO electronic structure and of the MgO-CO bond in LDF compared to HF.
AB - Hartree-Fock (HF) and local density functional (LDF) methods are applied to the study of the adsorption of CO to the (001) surface of MgO. The dependence of the chemisorption properties on the cluster size is studied; to this end adsorption at finite clusters and periodic slabs was considered. Both methods indicate a largely electrostatic MgO-CO bond. The HF results, however, show a more rapid convergence with cluster size than the LDF ones. This is connected to the more covalent description of the MgO electronic structure and of the MgO-CO bond in LDF compared to HF.
UR - https://www.scopus.com/pages/publications/0028481512
U2 - 10.1016/s0368-2048(14)80004-2
DO - 10.1016/s0368-2048(14)80004-2
M3 - Article
AN - SCOPUS:0028481512
SN - 0368-2048
VL - 69
SP - 13
EP - 21
JO - Journal of Electron Spectroscopy and Related Phenomena
JF - Journal of Electron Spectroscopy and Related Phenomena
IS - 1
ER -