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Journal

2007 | 5 | 4 | 611-636

Article title

The role of F
A1:Ag+ defects in laser light generation and coadsorption of CO and halogen atoms at the KCl and KBr surface sites. First principles calculations

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EN

Abstracts

EN
FA1:Ag+ color center at the low coordination (100) and (110) surface sites of KCl and KBr thin films play an important role in providing tunable laser oscillation and adsorbatesubstrate interactions. Double-well potentials at this site are investigated using ab initio molecular electronic structure calculations. The calculated Stokes shifted (optical transition bands), opticaloptical conversion efficiencies, the probability of orientational destruction, exciton (energy) transfer and Glasner-Tompkins empirical rule suggest that laser light generation is sensitive to (i) the lattice anion, (ii) the coordination number of surface ions, and (iii) the choice of the basis set centered on the anion vacancy. The adsorbate-substrate interactions were found to be dependent on the electronegativity of the adatom and on the lattice anion. Optimised geometries and the coadsorption of CO and (F, Cl, Br, I) on KCl and KBr (100) crystals are presented. Calculated chemisorption energies for CO on the (halogen atom/defect free sites of KCl and KBr (100) crystals) showed that the coadsorption of halogen atom tends to block other adsorbate-substrate interactions at the nearest neighbour sites. Thus if halogen atom coverage increases, the CO prefers to be adsorbed on the K+ site of the KCl and KBr (100) surfaces and on KBr relative to KCl.

Publisher

Journal

Year

Volume

5

Issue

4

Pages

611-636

Physical description

Dates

published
1 - 12 - 2007
online
1 - 12 - 2007

Contributors

  • Department of Chemistry, Faculty of Science, Benha University, P.O. Box 13518, Benha, Egypt
author
  • Department of Chemistry, Faculty of Science, Benha University, P.O. Box 13518, Benha, Egypt

References

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bwmeta1.element.-psjd-doi-10_2478_s11534-007-0035-4
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