TY - JOUR
T1 - Vibrational characteristics of adsorption complexes on the surface of ionic crystals
T2 - LCGTO-LDF cluster models of MgO/CO
AU - Neyman, K. M.
AU - Rösch, N.
N1 - Funding Information:
*On leave from the Institute of Chemistry of Natural Organic Materials, Kraanoyarsk, Russia. A fellowship of the Humboldt Foundation is gratefully acknowledged. tSupported by DFG (SFB 338) and by the Fends der Chemischen Industrie.
PY - 1993/3
Y1 - 1993/3
N2 - The adsorption of CO molecules on MgO surfaces is studied by the LCGTO-LDF cluster method addressing the following questions: (i) the nature of the blue-shift of the C-O stretching frequency and its dependence on the coordination site; (ii) the interaction mechanism responsible for the coverage dependence of the shift; (iii) the adsorption-induced change of the C-O IR intensity. The effect of surface relaxation is also discussed.
AB - The adsorption of CO molecules on MgO surfaces is studied by the LCGTO-LDF cluster method addressing the following questions: (i) the nature of the blue-shift of the C-O stretching frequency and its dependence on the coordination site; (ii) the interaction mechanism responsible for the coverage dependence of the shift; (iii) the adsorption-induced change of the C-O IR intensity. The effect of surface relaxation is also discussed.
UR - http://www.scopus.com/inward/record.url?scp=4644341895&partnerID=8YFLogxK
U2 - 10.1016/0022-2860(93)80073-5
DO - 10.1016/0022-2860(93)80073-5
M3 - Article
AN - SCOPUS:4644341895
SN - 0022-2860
VL - 293
SP - 303
EP - 306
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
IS - C
ER -