Correlated-wave-function calculation of the chemisorption of CO on Ti(0001)

Journal Article · Mon Aug 02 00:00:00 EDT 1982 · Phys. Rev. Lett.; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.49.344· OSTI ID:7086111

Fischer, C R; Burke, L; Whitten, J L

The chemisorption of CO on Ti(0001) is treated with a many-electron configuration-interaction theory for adsorbate-surface interaction. When peerpendicular, threefold, atop-atom and bridge adsorption sites are compared with CO adsorption parallel to the surface, CO parallel with C and O stretched toward adjacent threefold sites is the more stable (60 kcal/mole exothermic). A distinctive upward shift of CO energy levels occurs for stretched and dissociated CO adsorption as a result of increased electron transfer from the lattice. Binding-energy contributions are discussed.

• Research Organization: Department of Physics, Queens College of City University of New York, Flushing, New York 11367
• DOE Contract Number: AC02-77ER04387
• OSTI ID: 7086111
• Journal Information: Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 49:5; ISSN PRLTA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
BINDING ENERGY
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
CHEMISORPTION
CONFIGURATION INTERACTION
DATA
ELEMENTS
ENERGY
INFORMATION
MANY-BODY PROBLEM
METALS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
SEPARATION PROCESSES
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
THEORETICAL DATA
TITANIUM
TRANSITION ELEMENTS