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Atomic structure and water arrangement on K-feldspar microcline (001)
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Nanoscale, Volume 16, issue 7, pp. 3462-3473
Abstract
The properties of clouds, such as their reflectivity or their likelihood to precipitate, depend on whether the cloud droplets are liquid or frozen. Thus, understanding the ice nucleation mechanisms is essential for the development of reliable climate models. Most ice nucleation in the atmosphere is heterogeneous, i.e., caused by ice nucleating particles such as mineral dusts or organic aerosols. In this regard, K-feldspar minerals have attracted great interest recently as they have been identified as one of the most important ice nucleating particles under mixed-phase cloud conditions. The mechanism by which feldspar minerals facilitate ice nucleation remains, however, elusive. Here, we present atomic force microscopy (AFM) experiments on microcline (001) performed in an ultrahigh vacuum and at the solid-water interface together with density functional theory (DFT) and molecular dynamics (MD) calculations. Our ultrahigh vacuum data reveal features consistent with a hydroxyl-terminated surface. This finding suggests that water in the residual gas readily reacts with the surface. Indeed, the corresponding DFT calculations confirm a dissociative water adsorption. Three-dimensional AFM measurements performed at the mineral-water interface unravel a layered hydration structure with two features per surface unit cell. A comparison with MD calculations suggests that the structure observed in AFM corresponds to the second hydration layer rather than the first water layer. In agreement with previous computation results, no ice-like structure is seen, questioning an explanation of the ice nucleation ability by lattice match. Our results provide an atomic-scale benchmark for the clean and water-covered microcline (001) plane, which is mandatory for understanding the ice nucleation mechanism on feldspar minerals.
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Funding Information: We thank Dr Hans-Georg Stammler for the XRD measurements and for his help in interpreting the XRD data. We gratefully acknowledge the financial support from the DFG through grant KU 1980/18-1. B. R. and R. V. E. N. acknowledge funding from the Academy of Finland Centers of Excellence Program (Grant No. 346368 VILMA). A. S. F. acknowledges funding from the Academy of Finland's Flagship Programme under project no. 318890 and 318891 (Competence Center for Materials Bioeconomy, FinnCERES) and project no. 314862. Computational resources were provided by CSC-IT Centre for Science Ltd, Espoo, Finland and the Aalto Science-IT project. Publisher Copyright: © 2024 The Royal Society of Chemistry.
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Dickbreder, T, Sabath, F, Reischl, B, Nilsson, R V E, Foster, A S, Bechstein, R & Kühnle, A 2024, 'Atomic structure and water arrangement on K-feldspar microcline (001)', Nanoscale, vol. 16, no. 7, pp. 3462-3473. https://doi.org/10.1039/d3nr05585j