Ab initio study of Al(III) adsorption on stepped {100} surfaces of KDP crystals

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Crystals of potassium dihydrogen phosphate (KH{sub 2}PO{sub 4}, KDP) are grown in large scale for use as nonlinear material in laser components. Traces of trivalent metal impurities are often added to the supernatant to achieve habit control during crystal growth, selectively inhibiting the growth of the {l_brace}100{r_brace} face. Model systems representing AlPO{sub 4}-doped KDP {l_brace}100{r_brace} stepped surfaces are prepared and studied using ab initio quantum methods. Results of Hartree-Fock partial optimizations are presented, including estimated energies of ion pair binding to the steps. We find that the PO{sub 4}{sup 3-} ion takes a position not unlike that of a standard ... continued below

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Salter, E A; Wierzbicki, A & Land, T A April 1, 2004.

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Crystals of potassium dihydrogen phosphate (KH{sub 2}PO{sub 4}, KDP) are grown in large scale for use as nonlinear material in laser components. Traces of trivalent metal impurities are often added to the supernatant to achieve habit control during crystal growth, selectively inhibiting the growth of the {l_brace}100{r_brace} face. Model systems representing AlPO{sub 4}-doped KDP {l_brace}100{r_brace} stepped surfaces are prepared and studied using ab initio quantum methods. Results of Hartree-Fock partial optimizations are presented, including estimated energies of ion pair binding to the steps. We find that the PO{sub 4}{sup 3-} ion takes a position not unlike that of a standard phosphate in the crystal lattice, while the aluminum atom is displaced far from a K{sup +} ion position to establish coordinations with the PO{sub 4}{sup 3-} ion and to bind with another lattice-bound phosphate. Our optimized structures suggest that it is the formation of a fourth coordination of Al(III) to a third phosphate ion from solution, or perhaps from a nearby position in the lattice, that disrupts further deposition, pinning the steps.

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PDF-file: 23 pages; size: 0.5 Mbytes

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  • Journal Name: Structural Chemistry; Journal Volume: 16; Journal Issue: 2

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  • Report No.: UCRL-JRNL-203527
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 862209
  • Archival Resource Key: ark:/67531/metadc792536

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  • April 1, 2004

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  • Dec. 19, 2015, 7:14 p.m.

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  • Nov. 22, 2016, 2:21 p.m.

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Salter, E A; Wierzbicki, A & Land, T A. Ab initio study of Al(III) adsorption on stepped {100} surfaces of KDP crystals, article, April 1, 2004; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc792536/: accessed October 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.