Oxygen Adsorption on Potassium
Quantum chemical calculations of oxygen adsorption on potassium are presented. The surface was modeled by clusters of six atoms and the electronic structure evaluated in the Hartree-Fock and Hartree-Fock-Slater schemes. Adsorbed intermediates were identified by comparisons between calculated data an...
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| Published in: | Journal of physical chemistry (1952) Vol. 98; no. 40; pp. 10229 - 10236 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
American Chemical Society
01-10-1994
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| Subjects: | |
| Online Access: | Get full text |
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| Summary: | Quantum chemical calculations of oxygen adsorption on potassium are presented. The surface was modeled by clusters of six atoms and the electronic structure evaluated in the Hartree-Fock and Hartree-Fock-Slater schemes. Adsorbed intermediates were identified by comparisons between calculated data and spectroscopic information, mainly from photoemission and vibrational spectroscopies. Low doses of oxygen at cryogenic temperatures lead to the formation of surface 0- and higher doses to subsurface 02 - . The 02 - species dissociate to bulk 0- upon gentle annealing. Further annealing initiates the formation of a threedimensional oxide. Lattice relaxation is critical to the understanding of atomic adsorption as well as molecular orientation. |
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| Bibliography: | istex:CE41BBF8E8FFE2579A1FFC4B9617CED2B66A9FF8 ark:/67375/TPS-82WDKB19-4 |
| ISSN: | 0022-3654 1541-5740 |
| DOI: | 10.1021/j100091a044 |