Comparative periodic and cluster ab initio study on Cu2O(111)/CO

Surface Science

Volumn 373, Issue 1, 1997, Pages 21-32

  Bredow, Thomas ^a,b   Pacchioni, Gianfranco ^a  

^a UNIVERSITY OF MILAN   (Italy)

^b LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

Ab initio quantum chemical methods and calculations; Carbon monoxide; Chemisorption; Copper (I) oxide Cu2O; Single crystal surface; Vibrations of adsorbed molecules

Indexed keywords

CALCULATIONS; CARBON MONOXIDE; CHEMISORPTION; MOLECULES; SURFACES;

ADSORPTION ENERGY; ADSORPTION GEOMETRY; BASIS SET; DYNAMIC DIPOLE MOMENT; ELECTRON CORRELATION; STRETCHING FREQUENCY; SURFACE RELAXATION;

COPPER OXIDES;

EID: 0031075443     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(96)01147-8     Document Type: Article

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