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Borodin A, Höfft O, Kahnert U, et al. Interaction of NaCl with solid water. J Chem Phys. 2004;121(19):9671-8doi: 10.1063/1.1805498.
Borodin, A., Höfft, O., Kahnert, U., Kempter, V., Poddey, A., & Blöchl, P. E. (2004). Interaction of NaCl with solid water. The Journal of chemical physics, 121(19), 9671-8. https://doi.org/10.1063/1.1805498
Borodin, A, et al. "Interaction of NaCl with solid water." The Journal of chemical physics vol. 121,19 (2004): 9671-8. doi: https://doi.org/10.1063/1.1805498
Borodin A, Höfft O, Kahnert U, Kempter V, Poddey A, Blöchl PE. Interaction of NaCl with solid water. J Chem Phys. 2004 Nov 15;121(19):9671-8. doi: 10.1063/1.1805498. PMID: 15538890.
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J Chem Phys. 2004 Nov 15;121(19):9671-8. doi: 10.1063/1.1805498.

Interaction of NaCl with solid water.

The Journal of chemical physics

A Borodin, O Höfft, U Kahnert, V Kempter, A Poddey, P E Blöchl

Affiliations

  1. Institut für Physik und Physikalische Technologien, Technische Universität Clausthal, Leibnizstrasse 4, D-38678 Clausthal-Zellerfeld, Germany.

PMID: 15538890 DOI: 10.1063/1.1805498

Abstract

The interaction of NaCl with solid water, deposited on tungsten at 80 K, was investigated with metastable impact electron spectroscopy (MIES) and ultraviolet photoelectron spectroscopy (UPS) (He I). We have studied the ionization of Cl(3p) and the 1b(1), 3a(1), and 1b(2) bands of molecular water. The results are supplemented by first-principles density functional theory (DFT) calculations of the electronic structure of solvated Cl(-) ions. We have prepared NaCl/water interfaces at 80 K, NaCl layers on thin films of solid water, and H(2)O ad-layers on thin NaCl films; they were annealed between 80 and 300 K. At 80 K, closed layers of NaCl on H(2)O, and vice versa, are obtained; no interpenetration of the two components H(2)O and NaCl was observed. However, ionic dissociation of NaCl takes place when H(2)O and NaCl are in direct contact. Above 115 K solvation of the ionic species Cl(-) becomes significant. Our results are compatible with a transition of Cl(-) species from an interface site (Cl in direct contact with the NaCl lattice) to an energetically favored configuration, where Cl species are solvated. The DFT calculations show that Cl(-) species, surrounded by their solvation shell, are nevertheless by some extent accessed by MIES because the Cl(3p)-charge cloud extends through the solvation shell. Water desorption is noticeable around 145 K, but is not complete before 170 K, about 15 K higher than for pure solid water. Above 150 K the NaCl-induced modification of the water network gives rise to gas phase like structures in the water spectra. In particular, the 3a(1) emission turns into a well-defined peak. This suggests that under these conditions water molecules interact mainly with Cl(-) rather than among themselves. Above 170 K only Cl is detected on the surface and desorbs around 450 K.

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